N-[(2S,3R)-4-[(3-ethylphenyl)methylamino]-1-(2-hexoxyphenyl)-3-hydroxybutan-2-yl]acetamide

C27H40N2O3 — CID 69322754

IUPACN-[(2S,3R)-4-[(3-ethylphenyl)methylamino]-1-(2-hexoxyphenyl)-3-hydroxybutan-2-yl]acetamide
SMILESCCCCCCOc1ccccc1C[C@H](NC(C)=O)[C@H](O)CNCc1cccc(CC)c1
InChIInChI=1S/C27H40N2O3/c1-4-6-7-10-16-32-27-15-9-8-14-24(27)18-25(29-21(3)30)26(31)20-28-19-23-13-11-12-22(5-2)17-23/h8-9,11-15,17,25-26,28,31H,4-7,10,16,18-20H2,1-3H3,(H,29,30)/t25-,26+/m0/s1
InChIKeyCALHCSHWYBODIE-IZZNHLLZSA-N
MW440.63 g/mol
LogP4.41
Rot. Bonds15

About N-[(2S,3R)-4-[(3-ethylphenyl)methylamino]-1-(2-hexoxyphenyl)-3-hydroxybutan-2-yl]acetamide

N-[(2S,3R)-4-[(3-ethylphenyl)methylamino]-1-(2-hexoxyphenyl)-3-hydroxybutan-2-yl]acetamide (PubChem CID 69322754) has the molecular formula C27H40N2O3 and a molecular weight of 440.63 g/mol. Its IUPAC name is N-[(2S,3R)-4-[(3-ethylphenyl)methylamino]-1-(2-hexoxyphenyl)-3-hydroxybutan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3R)-4-[(3-ethylphenyl)methylamino]-1-(2-hexoxyphenyl)-3-hydroxybutan-2-yl]acetamide
PubChem CID69322754
Molecular FormulaC27H40N2O3
Molecular Weight440.63 g/mol
Exact Mass440.30
IUPAC NameN-[(2S,3R)-4-[(3-ethylphenyl)methylamino]-1-(2-hexoxyphenyl)-3-hydroxybutan-2-yl]acetamide
SMILESCCCCCCOc1ccccc1C[C@H](NC(C)=O)[C@H](O)CNCc1cccc(CC)c1
InChIInChI=1S/C27H40N2O3/c1-4-6-7-10-16-32-27-15-9-8-14-24(27)18-25(29-21(3)30)26(31)20-28-19-23-13-11-12-22(5-2)17-23/h8-9,11-15,17,25-26,28,31H,4-7,10,16,18-20H2,1-3H3,(H,29,30)/t25-,26+/m0/s1
InChIKeyCALHCSHWYBODIE-IZZNHLLZSA-N
XLogP4.41
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.63
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(3-ethylphenyl)methylamino]-1-(4-hexoxyphenyl)-3-hydroxybutan-2-yl]acetamide
CID 10310334
N-[5-[(3-ethylphenyl)methylamino]-1-(2-hexoxyphenyl)-4-hydroxypentan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide
CID 10153253
(2S)-2-acetamido-3-butylsulfonyl-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]propanamide
CID 10144519
4-butoxy-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]quinoline-2-carboxamide
CID 68609462
N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]acetamide
CID 69417384
1-[(2-heptoxyphenyl)methylamino]propan-2-ol
CID 54849266
N-[1-(2-butoxyphenyl)-5-[(3-ethylphenyl)methylamino]-4-hydroxypentan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide
CID 10239916
(2S)-2-amino-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]hexanamide
CID 21085298
1-(3-methylphenyl)-N-[(2-octoxyphenyl)methyl]methanamine
CID 54804099
4-(2,4-dichlorophenoxy)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]butanamide
CID 57487625
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(4-ethoxyphenyl)acetamide
CID 21086530
2-acetamido-3-(2-butoxyphenyl)propanoic acid
CID 54846912

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-[(3-ethylphenyl)methylamino]-1-(2-hexoxyphenyl)-3-hydroxybutan-2-yl]acetamide?
The IUPAC name of N-[(2S,3R)-4-[(3-ethylphenyl)methylamino]-1-(2-hexoxyphenyl)-3-hydroxybutan-2-yl]acetamide (CID 69322754) is N-[(2S,3R)-4-[(3-ethylphenyl)methylamino]-1-(2-hexoxyphenyl)-3-hydroxybutan-2-yl]acetamide.
What is the SMILES notation for N-[(2S,3R)-4-[(3-ethylphenyl)methylamino]-1-(2-hexoxyphenyl)-3-hydroxybutan-2-yl]acetamide?
The canonical SMILES for N-[(2S,3R)-4-[(3-ethylphenyl)methylamino]-1-(2-hexoxyphenyl)-3-hydroxybutan-2-yl]acetamide is CCCCCCOc1ccccc1C[C@H](NC(C)=O)[C@H](O)CNCc1cccc(CC)c1.
What is the InChIKey of N-[(2S,3R)-4-[(3-ethylphenyl)methylamino]-1-(2-hexoxyphenyl)-3-hydroxybutan-2-yl]acetamide?
The InChIKey is CALHCSHWYBODIE-IZZNHLLZSA-N. The full InChI is InChI=1S/C27H40N2O3/c1-4-6-7-10-16-32-27-15-9-8-14-24(27)18-25(29-21(3)30)26(31)20-28-19-23-13-11-12-22(5-2)17-23/h8-9,11-15,17,25-26,28,31H,4-7,10,16,18-20H2,1-3H3,(H,29,30)/t25-,26+/m0/s1.
What are the key properties of N-[(2S,3R)-4-[(3-ethylphenyl)methylamino]-1-(2-hexoxyphenyl)-3-hydroxybutan-2-yl]acetamide?
N-[(2S,3R)-4-[(3-ethylphenyl)methylamino]-1-(2-hexoxyphenyl)-3-hydroxybutan-2-yl]acetamide has a molecular weight of 440.63 g/mol, XLogP of 4.41, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-4-[(3-ethylphenyl)methylamino]-1-(2-hexoxyphenyl)-3-hydroxybutan-2-yl]acetamide is sourced from PubChem (CID 69322754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).