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

C27H40N2O3 — CID 10310334

IUPACN-[4-[(3-ethylphenyl)methylamino]-1-(4-hexoxyphenyl)-3-hydroxybutan-2-yl]acetamide
SMILESCCCCCCOc1ccc(CC(NC(C)=O)C(O)CNCc2cccc(CC)c2)cc1
InChIInChI=1S/C27H40N2O3/c1-4-6-7-8-16-32-25-14-12-23(13-15-25)18-26(29-21(3)30)27(31)20-28-19-24-11-9-10-22(5-2)17-24/h9-15,17,26-28,31H,4-8,16,18-20H2,1-3H3,(H,29,30)
InChIKeyQUQXQDJSZMSPGB-UHFFFAOYSA-N
MW440.63 g/mol
LogP4.41
Rot. Bonds15

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

N-[4-[(3-ethylphenyl)methylamino]-1-(4-hexoxyphenyl)-3-hydroxybutan-2-yl]acetamide (PubChem CID 10310334) has the molecular formula C27H40N2O3 and a molecular weight of 440.63 g/mol. Its IUPAC name is N-[4-[(3-ethylphenyl)methylamino]-1-(4-hexoxyphenyl)-3-hydroxybutan-2-yl]acetamide.

Molecular Properties

Compound NameN-[4-[(3-ethylphenyl)methylamino]-1-(4-hexoxyphenyl)-3-hydroxybutan-2-yl]acetamide
PubChem CID10310334
Molecular FormulaC27H40N2O3
Molecular Weight440.63 g/mol
Exact Mass440.30
IUPAC NameN-[4-[(3-ethylphenyl)methylamino]-1-(4-hexoxyphenyl)-3-hydroxybutan-2-yl]acetamide
SMILESCCCCCCOc1ccc(CC(NC(C)=O)C(O)CNCc2cccc(CC)c2)cc1
InChIInChI=1S/C27H40N2O3/c1-4-6-7-8-16-32-25-14-12-23(13-15-25)18-26(29-21(3)30)27(31)20-28-19-24-11-9-10-22(5-2)17-24/h9-15,17,26-28,31H,4-8,16,18-20H2,1-3H3,(H,29,30)
InChIKeyQUQXQDJSZMSPGB-UHFFFAOYSA-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-[(2S,3R)-4-[(3-ethylphenyl)methylamino]-1-(2-hexoxyphenyl)-3-hydroxybutan-2-yl]acetamide
CID 69322754
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(4-ethoxyphenyl)acetamide
CID 21086530
N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]acetamide
CID 69417384
(2R,3S)-3-amino-4-(3-butoxyphenyl)-1-[(3-ethylphenyl)methylamino]butan-2-ol
CID 59021873
4-butoxy-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]quinoline-2-carboxamide
CID 68609462
(2S)-2-amino-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]hexanamide
CID 21085298
N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-propoxybenzamide
CID 44530434
(2S)-1-[(4-hexoxyphenyl)methylamino]propan-2-ol
CID 46872164
N-[4-(ethylamino)-3-hydroxy-1-phenylbutan-2-yl]acetamide
CID 143203130
tert-butyl N-[(2S,3S)-3-hydroxy-4-[[(3R)-2-hydroxy-4-[4-(4-methoxybutoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-1-phenylbutan-2-yl]carbamate
CID 57150859
4-acetamido-N-[(3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]benzamide
CID 58966755
1-[(4-butoxyphenyl)methylamino]-3-methylbutan-2-ol
CID 115630592

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3-ethylphenyl)methylamino]-1-(4-hexoxyphenyl)-3-hydroxybutan-2-yl]acetamide?
The IUPAC name of N-[4-[(3-ethylphenyl)methylamino]-1-(4-hexoxyphenyl)-3-hydroxybutan-2-yl]acetamide (CID 10310334) is N-[4-[(3-ethylphenyl)methylamino]-1-(4-hexoxyphenyl)-3-hydroxybutan-2-yl]acetamide.
What is the SMILES notation for N-[4-[(3-ethylphenyl)methylamino]-1-(4-hexoxyphenyl)-3-hydroxybutan-2-yl]acetamide?
The canonical SMILES for N-[4-[(3-ethylphenyl)methylamino]-1-(4-hexoxyphenyl)-3-hydroxybutan-2-yl]acetamide is CCCCCCOc1ccc(CC(NC(C)=O)C(O)CNCc2cccc(CC)c2)cc1.
What is the InChIKey of N-[4-[(3-ethylphenyl)methylamino]-1-(4-hexoxyphenyl)-3-hydroxybutan-2-yl]acetamide?
The InChIKey is QUQXQDJSZMSPGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N2O3/c1-4-6-7-8-16-32-25-14-12-23(13-15-25)18-26(29-21(3)30)27(31)20-28-19-24-11-9-10-22(5-2)17-24/h9-15,17,26-28,31H,4-8,16,18-20H2,1-3H3,(H,29,30).
What are the key properties of N-[4-[(3-ethylphenyl)methylamino]-1-(4-hexoxyphenyl)-3-hydroxybutan-2-yl]acetamide?
N-[4-[(3-ethylphenyl)methylamino]-1-(4-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-[4-[(3-ethylphenyl)methylamino]-1-(4-hexoxyphenyl)-3-hydroxybutan-2-yl]acetamide is sourced from PubChem (CID 10310334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).