(3S)-N-butyl-3-(butylamino)-3-(2-hydroxyphenyl)propanamide

C17H28N2O2 — CID 2053240

IUPAC(3S)-N-butyl-3-(butylamino)-3-(2-hydroxyphenyl)propanamide
SMILESCCCCNC(=O)C[C@H](NCCCC)c1ccccc1O
InChIInChI=1S/C17H28N2O2/c1-3-5-11-18-15(13-17(21)19-12-6-4-2)14-9-7-8-10-16(14)20/h7-10,15,18,20H,3-6,11-13H2,1-2H3,(H,19,21)/t15-/m0/s1
InChIKeyFXQQKAFPVQNKFG-HNNXBMFYSA-N
MW292.42 g/mol
LogP3.13
Rot. Bonds10

About (3S)-N-butyl-3-(butylamino)-3-(2-hydroxyphenyl)propanamide

(3S)-N-butyl-3-(butylamino)-3-(2-hydroxyphenyl)propanamide (PubChem CID 2053240) has the molecular formula C17H28N2O2 and a molecular weight of 292.42 g/mol. Its IUPAC name is (3S)-N-butyl-3-(butylamino)-3-(2-hydroxyphenyl)propanamide.

Molecular Properties

Compound Name(3S)-N-butyl-3-(butylamino)-3-(2-hydroxyphenyl)propanamide
PubChem CID2053240
Molecular FormulaC17H28N2O2
Molecular Weight292.42 g/mol
Exact Mass292.22
IUPAC Name(3S)-N-butyl-3-(butylamino)-3-(2-hydroxyphenyl)propanamide
SMILESCCCCNC(=O)C[C@H](NCCCC)c1ccccc1O
InChIInChI=1S/C17H28N2O2/c1-3-5-11-18-15(13-17(21)19-12-6-4-2)14-9-7-8-10-16(14)20/h7-10,15,18,20H,3-6,11-13H2,1-2H3,(H,19,21)/t15-/m0/s1
InChIKeyFXQQKAFPVQNKFG-HNNXBMFYSA-N
XLogP3.13
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

butyl-[(1R)-3-(butylamino)-1-(2-hydroxyphenyl)-3-oxopropyl]azanium
CID 2053241
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N-butyl-2-(2-hydroxyphenyl)sulfanylacetamide
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(3R)-3-(carbamoylamino)-3-(2-fluorophenyl)-N-nonylpropanamide
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N-butan-2-yl-3-[1-(2-hydroxyphenyl)propylamino]propanamide
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N-butyl-2-[[(1R)-1-(2-methoxyphenyl)ethyl]amino]acetamide
CID 81386987
N-butyl-2-[(2-hydroxy-1-phenylethyl)amino]acetamide
CID 63182961
(3S)-N-butyl-3-(4-chlorophenyl)-3-(methanesulfonamido)propanamide
CID 100783583
2-(butylamino)-4-(2-hydroxyanilino)-4-oxobutanoic acid
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N-butyl-2-(2-hydroxyphenyl)sulfanylpropanamide
CID 62026306
ethyl 2-(2-hydroxyphenyl)-2-(propylamino)acetate
CID 116684887
N-butyl-3-(ethylamino)butanamide
CID 62838234

Frequently Asked Questions

What is the IUPAC name of (3S)-N-butyl-3-(butylamino)-3-(2-hydroxyphenyl)propanamide?
The IUPAC name of (3S)-N-butyl-3-(butylamino)-3-(2-hydroxyphenyl)propanamide (CID 2053240) is (3S)-N-butyl-3-(butylamino)-3-(2-hydroxyphenyl)propanamide.
What is the SMILES notation for (3S)-N-butyl-3-(butylamino)-3-(2-hydroxyphenyl)propanamide?
The canonical SMILES for (3S)-N-butyl-3-(butylamino)-3-(2-hydroxyphenyl)propanamide is CCCCNC(=O)C[C@H](NCCCC)c1ccccc1O.
What is the InChIKey of (3S)-N-butyl-3-(butylamino)-3-(2-hydroxyphenyl)propanamide?
The InChIKey is FXQQKAFPVQNKFG-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H28N2O2/c1-3-5-11-18-15(13-17(21)19-12-6-4-2)14-9-7-8-10-16(14)20/h7-10,15,18,20H,3-6,11-13H2,1-2H3,(H,19,21)/t15-/m0/s1.
What are the key properties of (3S)-N-butyl-3-(butylamino)-3-(2-hydroxyphenyl)propanamide?
(3S)-N-butyl-3-(butylamino)-3-(2-hydroxyphenyl)propanamide has a molecular weight of 292.42 g/mol, XLogP of 3.13, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-butyl-3-(butylamino)-3-(2-hydroxyphenyl)propanamide is sourced from PubChem (CID 2053240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).