(2R)-N-[2-[(2-chloroacetyl)-[2-[4-(methylamino)phenoxy]ethyl]amino]ethyl]-2,4-dihydroxy-3,3-dimethylbutanamide

C19H30ClN3O5 — CID 144594731

IUPAC(2R)-N-[2-[(2-chloroacetyl)-[2-[4-(methylamino)phenoxy]ethyl]amino]ethyl]-2,4-dihydroxy-3,3-dimethylbutanamide
SMILESCNc1ccc(OCCN(CCNC(=O)[C@H](O)C(C)(C)CO)C(=O)CCl)cc1
InChIInChI=1S/C19H30ClN3O5/c1-19(2,13-24)17(26)18(27)22-8-9-23(16(25)12-20)10-11-28-15-6-4-14(21-3)5-7-15/h4-7,17,21,24,26H,8-13H2,1-3H3,(H,22,27)/t17-/m0/s1
InChIKeyOSZIHUFOQUDIEM-KRWDZBQOSA-N
MW415.92 g/mol
LogP0.67
Rot. Bonds12

About (2R)-N-[2-[(2-chloroacetyl)-[2-[4-(methylamino)phenoxy]ethyl]amino]ethyl]-2,4-dihydroxy-3,3-dimethylbutanamide

(2R)-N-[2-[(2-chloroacetyl)-[2-[4-(methylamino)phenoxy]ethyl]amino]ethyl]-2,4-dihydroxy-3,3-dimethylbutanamide (PubChem CID 144594731) has the molecular formula C19H30ClN3O5 and a molecular weight of 415.92 g/mol. Its IUPAC name is (2R)-N-[2-[(2-chloroacetyl)-[2-[4-(methylamino)phenoxy]ethyl]amino]ethyl]-2,4-dihydroxy-3,3-dimethylbutanamide.

Molecular Properties

Compound Name(2R)-N-[2-[(2-chloroacetyl)-[2-[4-(methylamino)phenoxy]ethyl]amino]ethyl]-2,4-dihydroxy-3,3-dimethylbutanamide
PubChem CID144594731
Molecular FormulaC19H30ClN3O5
Molecular Weight415.92 g/mol
Exact Mass415.19
IUPAC Name(2R)-N-[2-[(2-chloroacetyl)-[2-[4-(methylamino)phenoxy]ethyl]amino]ethyl]-2,4-dihydroxy-3,3-dimethylbutanamide
SMILESCNc1ccc(OCCN(CCNC(=O)[C@H](O)C(C)(C)CO)C(=O)CCl)cc1
InChIInChI=1S/C19H30ClN3O5/c1-19(2,13-24)17(26)18(27)22-8-9-23(16(25)12-20)10-11-28-15-6-4-14(21-3)5-7-15/h4-7,17,21,24,26H,8-13H2,1-3H3,(H,22,27)/t17-/m0/s1
InChIKeyOSZIHUFOQUDIEM-KRWDZBQOSA-N
XLogP0.67
TPSA111.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.92
LogP ≤ 50.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (2R)-N-[2-[(2-chloroacetyl)-[2-[4-(methylamino)phenoxy]ethyl]amino]ethyl]-2,4-dihydroxy-3,3-dimethylbutanamide with MolForge

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Related Compounds

N-[2-[(2-chloroacetyl)-[2-(4-cyanophenoxy)ethyl]amino]ethyl]-2,4-dihydroxy-3,3-dimethylbutanamide
CID 118271841
(2R)-2,4-dihydroxy-3,3-dimethyl-N-(4-phenoxybutyl)butanamide
CID 125469748
N-[2-[(2-fluoroacetyl)-(3-phenylpropyl)amino]ethyl]-2,4-dihydroxy-3,3-dimethylbutanamide
CID 123708494
(2R)-2,4-dihydroxy-N-[6-[4-(2-methoxyethoxy)phenyl]-3,4-dioxohexyl]-3,3-dimethylbutanamide
CID 152816433
N,N-diethyl-2-[4-(methylamino)phenoxy]acetamide
CID 54908693
1-chloro-3-[4-[2-(dimethylamino)ethoxy]anilino]propan-2-ol
CID 168638697
(2R)-2,4-dihydroxy-3,3-dimethyl-N-[3-[methyl(2-phenylethyl)amino]-3-oxopropyl]butanamide
CID 155543448
2-chloro-N-methyl-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]acetamide
CID 166148019
(2S)-2,4-dihydroxy-3,3-dimethyl-N-(2-naphthalen-1-ylethyl)butanamide
CID 125469777
3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoyl 3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate
CID 154385083
(2R)-2,4-dihydroxy-N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-3,3-dimethylbutanamide
CID 25170715
2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide;ethoxyethane
CID 87265025

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[2-[(2-chloroacetyl)-[2-[4-(methylamino)phenoxy]ethyl]amino]ethyl]-2,4-dihydroxy-3,3-dimethylbutanamide?
The IUPAC name of (2R)-N-[2-[(2-chloroacetyl)-[2-[4-(methylamino)phenoxy]ethyl]amino]ethyl]-2,4-dihydroxy-3,3-dimethylbutanamide (CID 144594731) is (2R)-N-[2-[(2-chloroacetyl)-[2-[4-(methylamino)phenoxy]ethyl]amino]ethyl]-2,4-dihydroxy-3,3-dimethylbutanamide.
What is the SMILES notation for (2R)-N-[2-[(2-chloroacetyl)-[2-[4-(methylamino)phenoxy]ethyl]amino]ethyl]-2,4-dihydroxy-3,3-dimethylbutanamide?
The canonical SMILES for (2R)-N-[2-[(2-chloroacetyl)-[2-[4-(methylamino)phenoxy]ethyl]amino]ethyl]-2,4-dihydroxy-3,3-dimethylbutanamide is CNc1ccc(OCCN(CCNC(=O)[C@H](O)C(C)(C)CO)C(=O)CCl)cc1.
What is the InChIKey of (2R)-N-[2-[(2-chloroacetyl)-[2-[4-(methylamino)phenoxy]ethyl]amino]ethyl]-2,4-dihydroxy-3,3-dimethylbutanamide?
The InChIKey is OSZIHUFOQUDIEM-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H30ClN3O5/c1-19(2,13-24)17(26)18(27)22-8-9-23(16(25)12-20)10-11-28-15-6-4-14(21-3)5-7-15/h4-7,17,21,24,26H,8-13H2,1-3H3,(H,22,27)/t17-/m0/s1.
What are the key properties of (2R)-N-[2-[(2-chloroacetyl)-[2-[4-(methylamino)phenoxy]ethyl]amino]ethyl]-2,4-dihydroxy-3,3-dimethylbutanamide?
(2R)-N-[2-[(2-chloroacetyl)-[2-[4-(methylamino)phenoxy]ethyl]amino]ethyl]-2,4-dihydroxy-3,3-dimethylbutanamide has a molecular weight of 415.92 g/mol, XLogP of 0.67, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[2-[(2-chloroacetyl)-[2-[4-(methylamino)phenoxy]ethyl]amino]ethyl]-2,4-dihydroxy-3,3-dimethylbutanamide is sourced from PubChem (CID 144594731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).