(2R)-5-(4-chlorophenyl)-N'-(2-hydroxyethoxy)-2-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-4-oxopentanimidamide;(2R)-5-(4-chlorophenyl)-N'-(2-hydroxyethoxy)-4-oxo-2-[(4-prop-1-en-2-ylphenyl)methyl]pentanimidamide

C46H56Cl2N4O7 — CID 172927359

IUPAC(2R)-5-(4-chlorophenyl)-N'-(2-hydroxyethoxy)-2-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-4-oxopentanimidamide;(2R)-5-(4-chlorophenyl)-N'-(2-hydroxyethoxy)-4-oxo-2-[(4-prop-1-en-2-ylphenyl)methyl]pentanimidamide
SMILESC=C(C)c1ccc(C[C@H](CC(=O)Cc2ccc(Cl)cc2)/C(N)=N/OCCO)cc1.CC(C)(O)c1ccc(C[C@H](CC(=O)Cc2ccc(Cl)cc2)/C(N)=N/OCCO)cc1
InChIInChI=1S/C23H29ClN2O4.C23H27ClN2O3/c1-23(2,29)19-7-3-16(4-8-19)13-18(22(25)26-30-12-11-27)15-21(28)14-17-5-9-20(24)10-6-17;1-16(2)19-7-3-17(4-8-19)13-20(23(25)26-29-12-11-27)15-22(28)14-18-5-9-21(24)10-6-18/h3-10,18,27,29H,11-15H2,1-2H3,(H2,25,26);3-10,20,27H,1,11-15H2,2H3,(H2,25,26)/t18-;20-/m11/s1
InChIKeyVSMNNVVYCGEABB-GLQBUZJVSA-N
MW847.88 g/mol
LogP7.22
Rot. Bonds22

About (2R)-5-(4-chlorophenyl)-N'-(2-hydroxyethoxy)-2-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-4-oxopentanimidamide;(2R)-5-(4-chlorophenyl)-N'-(2-hydroxyethoxy)-4-oxo-2-[(4-prop-1-en-2-ylphenyl)methyl]pentanimidamide

(2R)-5-(4-chlorophenyl)-N'-(2-hydroxyethoxy)-2-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-4-oxopentanimidamide;(2R)-5-(4-chlorophenyl)-N'-(2-hydroxyethoxy)-4-oxo-2-[(4-prop-1-en-2-ylphenyl)methyl]pentanimidamide (PubChem CID 172927359) has the molecular formula C46H56Cl2N4O7 and a molecular weight of 847.88 g/mol. Its IUPAC name is (2R)-5-(4-chlorophenyl)-N'-(2-hydroxyethoxy)-2-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-4-oxopentanimidamide;(2R)-5-(4-chlorophenyl)-N'-(2-hydroxyethoxy)-4-oxo-2-[(4-prop-1-en-2-ylphenyl)methyl]pentanimidamide.

Molecular Properties

Compound Name(2R)-5-(4-chlorophenyl)-N'-(2-hydroxyethoxy)-2-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-4-oxopentanimidamide;(2R)-5-(4-chlorophenyl)-N'-(2-hydroxyethoxy)-4-oxo-2-[(4-prop-1-en-2-ylphenyl)methyl]pentanimidamide
PubChem CID172927359
Molecular FormulaC46H56Cl2N4O7
Molecular Weight847.88 g/mol
Exact Mass846.35
IUPAC Name(2R)-5-(4-chlorophenyl)-N'-(2-hydroxyethoxy)-2-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-4-oxopentanimidamide;(2R)-5-(4-chlorophenyl)-N'-(2-hydroxyethoxy)-4-oxo-2-[(4-prop-1-en-2-ylphenyl)methyl]pentanimidamide
SMILESC=C(C)c1ccc(C[C@H](CC(=O)Cc2ccc(Cl)cc2)/C(N)=N/OCCO)cc1.CC(C)(O)c1ccc(C[C@H](CC(=O)Cc2ccc(Cl)cc2)/C(N)=N/OCCO)cc1
InChIInChI=1S/C23H29ClN2O4.C23H27ClN2O3/c1-23(2,29)19-7-3-16(4-8-19)13-18(22(25)26-30-12-11-27)15-21(28)14-17-5-9-20(24)10-6-17;1-16(2)19-7-3-17(4-8-19)13-20(23(25)26-29-12-11-27)15-22(28)14-18-5-9-21(24)10-6-18/h3-10,18,27,29H,11-15H2,1-2H3,(H2,25,26);3-10,20,27H,1,11-15H2,2H3,(H2,25,26)/t18-;20-/m11/s1
InChIKeyVSMNNVVYCGEABB-GLQBUZJVSA-N
XLogP7.22
TPSA190.05 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.88
LogP ≤ 57.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2R)-5-(4-chlorophenyl)-N'-(2-hydroxyethoxy)-2-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-4-oxopentanimidamide;(2R)-5-(4-chlorophenyl)-N'-(2-hydroxyethoxy)-4-oxo-2-[(4-prop-1-en-2-ylphenyl)methyl]pentanimidamide with MolForge

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Related Compounds

(2R)-5-(4-chlorophenyl)-N'-(2-hydroxyethoxy)-4-oxo-2-[(4-prop-1-en-2-ylphenyl)methyl]pentanimidamide
CID 172927360
(2R)-5-(4-chlorophenyl)-N'-(2-hydroxyethoxy)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanimidamide
CID 172955925
2-[(Z)-[(2R)-1-amino-5-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-4-oxopentylidene]amino]oxyacetic acid
CID 172932321
carbon dioxide;(4S)-4-(5-ethoxy-2-pyridinyl)-1-(4-ethylphenyl)pentan-2-one;(4S)-4-(5-ethoxy-2-pyridinyl)-1-[4-(1-hydroxypropan-2-yl)phenyl]pentan-2-one;(4S)-4-(5-ethoxy-2-pyridinyl)-1-[4-(2-hydroxypropan-2-yl)phenyl]pentan-2-one;(4S)-4-(5-ethoxy-2-pyridinyl)-1-(4-propan-2-ylphenyl)pentan-2-one;(4S)-4-(5-ethoxy-2-pyridinyl)-1-(4-prop-1-en-2-ylphenyl)pentan-2-one
CID 163735311
1-(4-chlorophenyl)-4-(hydroxymethyl)-5-(4-methoxyphenyl)pentan-2-one
CID 162097105
1-[1-amino-3-(4-cyanophenyl)-1-(2-hydroxyethoxyimino)propan-2-yl]-3-(4-chlorophenyl)urea
CID 135238920
1-[(1Z)-1-amino-3-(4-chlorophenyl)-1-(2-hydroxy-2-methylpropoxy)iminopropan-2-yl]-3-(4-chlorophenyl)urea
CID 135238973
1-(4-chlorophenyl)-4-methoxy-4-methylpentan-2-one
CID 103023041
methyl (2R)-2-amino-3-(4-chlorophenyl)propanoate
CID 827422
2-(4-chlorophenyl)-N'-(2-methoxyethyl)ethanimidamide
CID 63182134
tert-butyl (2S)-2-amino-3-(4-chlorophenyl)propanoate
CID 54165475
1,3-bis(4-chlorophenyl)propan-2-one
CID 11097890

Frequently Asked Questions

What is the IUPAC name of (2R)-5-(4-chlorophenyl)-N'-(2-hydroxyethoxy)-2-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-4-oxopentanimidamide;(2R)-5-(4-chlorophenyl)-N'-(2-hydroxyethoxy)-4-oxo-2-[(4-prop-1-en-2-ylphenyl)methyl]pentanimidamide?
The IUPAC name of (2R)-5-(4-chlorophenyl)-N'-(2-hydroxyethoxy)-2-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-4-oxopentanimidamide;(2R)-5-(4-chlorophenyl)-N'-(2-hydroxyethoxy)-4-oxo-2-[(4-prop-1-en-2-ylphenyl)methyl]pentanimidamide (CID 172927359) is (2R)-5-(4-chlorophenyl)-N'-(2-hydroxyethoxy)-2-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-4-oxopentanimidamide;(2R)-5-(4-chlorophenyl)-N'-(2-hydroxyethoxy)-4-oxo-2-[(4-prop-1-en-2-ylphenyl)methyl]pentanimidamide.
What is the SMILES notation for (2R)-5-(4-chlorophenyl)-N'-(2-hydroxyethoxy)-2-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-4-oxopentanimidamide;(2R)-5-(4-chlorophenyl)-N'-(2-hydroxyethoxy)-4-oxo-2-[(4-prop-1-en-2-ylphenyl)methyl]pentanimidamide?
The canonical SMILES for (2R)-5-(4-chlorophenyl)-N'-(2-hydroxyethoxy)-2-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-4-oxopentanimidamide;(2R)-5-(4-chlorophenyl)-N'-(2-hydroxyethoxy)-4-oxo-2-[(4-prop-1-en-2-ylphenyl)methyl]pentanimidamide is C=C(C)c1ccc(C[C@H](CC(=O)Cc2ccc(Cl)cc2)/C(N)=N/OCCO)cc1.CC(C)(O)c1ccc(C[C@H](CC(=O)Cc2ccc(Cl)cc2)/C(N)=N/OCCO)cc1.
What is the InChIKey of (2R)-5-(4-chlorophenyl)-N'-(2-hydroxyethoxy)-2-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-4-oxopentanimidamide;(2R)-5-(4-chlorophenyl)-N'-(2-hydroxyethoxy)-4-oxo-2-[(4-prop-1-en-2-ylphenyl)methyl]pentanimidamide?
The InChIKey is VSMNNVVYCGEABB-GLQBUZJVSA-N. The full InChI is InChI=1S/C23H29ClN2O4.C23H27ClN2O3/c1-23(2,29)19-7-3-16(4-8-19)13-18(22(25)26-30-12-11-27)15-21(28)14-17-5-9-20(24)10-6-17;1-16(2)19-7-3-17(4-8-19)13-20(23(25)26-29-12-11-27)15-22(28)14-18-5-9-21(24)10-6-18/h3-10,18,27,29H,11-15H2,1-2H3,(H2,25,26);3-10,20,27H,1,11-15H2,2H3,(H2,25,26)/t18-;20-/m11/s1.
What are the key properties of (2R)-5-(4-chlorophenyl)-N'-(2-hydroxyethoxy)-2-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-4-oxopentanimidamide;(2R)-5-(4-chlorophenyl)-N'-(2-hydroxyethoxy)-4-oxo-2-[(4-prop-1-en-2-ylphenyl)methyl]pentanimidamide?
(2R)-5-(4-chlorophenyl)-N'-(2-hydroxyethoxy)-2-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-4-oxopentanimidamide;(2R)-5-(4-chlorophenyl)-N'-(2-hydroxyethoxy)-4-oxo-2-[(4-prop-1-en-2-ylphenyl)methyl]pentanimidamide has a molecular weight of 847.88 g/mol, XLogP of 7.22, 22 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-(4-chlorophenyl)-N'-(2-hydroxyethoxy)-2-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-4-oxopentanimidamide;(2R)-5-(4-chlorophenyl)-N'-(2-hydroxyethoxy)-4-oxo-2-[(4-prop-1-en-2-ylphenyl)methyl]pentanimidamide is sourced from PubChem (CID 172927359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).