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

C23H27ClN2O3 — CID 172927360

IUPAC(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
InChIInChI=1S/C23H27ClN2O3/c1-16(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/h3-10,20,27H,1,11-15H2,2H3,(H2,25,26)/t20-/m1/s1
InChIKeyWBOFTZOGRRDDQN-HXUWFJFHSA-N
MW414.93 g/mol
LogP4.01
Rot. Bonds11

About (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)-4-oxo-2-[(4-prop-1-en-2-ylphenyl)methyl]pentanimidamide (PubChem CID 172927360) has the molecular formula C23H27ClN2O3 and a molecular weight of 414.93 g/mol. Its IUPAC name is (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)-4-oxo-2-[(4-prop-1-en-2-ylphenyl)methyl]pentanimidamide
PubChem CID172927360
Molecular FormulaC23H27ClN2O3
Molecular Weight414.93 g/mol
Exact Mass414.17
IUPAC Name(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
InChIInChI=1S/C23H27ClN2O3/c1-16(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/h3-10,20,27H,1,11-15H2,2H3,(H2,25,26)/t20-/m1/s1
InChIKeyWBOFTZOGRRDDQN-HXUWFJFHSA-N
XLogP4.01
TPSA84.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.93
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

(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
(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
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
methyl (2R)-2-amino-3-(4-chlorophenyl)propanoate
CID 827422
1,3-bis(4-chlorophenyl)propan-2-one
CID 11097890
(4-chlorophenyl)-[4-(2,3-dimethylbut-3-enyl)phenyl]methanone
CID 143842918
[(E)-[1-amino-2-(4-chlorophenyl)ethylidene]amino] 4-methoxybenzoate
CID 6279155
1-(4-chlorophenyl)-3-hydroxypropan-2-one
CID 12071752
1,3-bis(4-chlorophenyl)-2-methylpropan-1-one
CID 86090557
[1-amino-3-[4-(difluoromethoxy)phenyl]-1-(2-hydroxyethoxyimino)propan-2-yl]carbamic acid
CID 150782904

Frequently Asked Questions

What is the IUPAC name of (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)-4-oxo-2-[(4-prop-1-en-2-ylphenyl)methyl]pentanimidamide (CID 172927360) is (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)-4-oxo-2-[(4-prop-1-en-2-ylphenyl)methyl]pentanimidamide?
The canonical SMILES for (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.
What is the InChIKey of (2R)-5-(4-chlorophenyl)-N'-(2-hydroxyethoxy)-4-oxo-2-[(4-prop-1-en-2-ylphenyl)methyl]pentanimidamide?
The InChIKey is WBOFTZOGRRDDQN-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H27ClN2O3/c1-16(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/h3-10,20,27H,1,11-15H2,2H3,(H2,25,26)/t20-/m1/s1.
What are the key properties of (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)-4-oxo-2-[(4-prop-1-en-2-ylphenyl)methyl]pentanimidamide has a molecular weight of 414.93 g/mol, XLogP of 4.01, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-(4-chlorophenyl)-N'-(2-hydroxyethoxy)-4-oxo-2-[(4-prop-1-en-2-ylphenyl)methyl]pentanimidamide is sourced from PubChem (CID 172927360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).