5-(2,5-dimethylphenoxy)-N-[(3S)-2-oxoazepan-3-yl]pentanamide

C19H28N2O3 — CID 95149403

IUPAC5-(2,5-dimethylphenoxy)-N-[(3S)-2-oxoazepan-3-yl]pentanamide
SMILESCc1ccc(C)c(OCCCCC(=O)N[C@H]2CCCCNC2=O)c1
InChIInChI=1S/C19H28N2O3/c1-14-9-10-15(2)17(13-14)24-12-6-4-8-18(22)21-16-7-3-5-11-20-19(16)23/h9-10,13,16H,3-8,11-12H2,1-2H3,(H,20,23)(H,21,22)/t16-/m0/s1
InChIKeyAWYXJBXRLXGLSO-INIZCTEOSA-N
MW332.44 g/mol
LogP2.64
Rot. Bonds7

About 5-(2,5-dimethylphenoxy)-N-[(3S)-2-oxoazepan-3-yl]pentanamide

5-(2,5-dimethylphenoxy)-N-[(3S)-2-oxoazepan-3-yl]pentanamide (PubChem CID 95149403) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is 5-(2,5-dimethylphenoxy)-N-[(3S)-2-oxoazepan-3-yl]pentanamide.

Molecular Properties

Compound Name5-(2,5-dimethylphenoxy)-N-[(3S)-2-oxoazepan-3-yl]pentanamide
PubChem CID95149403
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Name5-(2,5-dimethylphenoxy)-N-[(3S)-2-oxoazepan-3-yl]pentanamide
SMILESCc1ccc(C)c(OCCCCC(=O)N[C@H]2CCCCNC2=O)c1
InChIInChI=1S/C19H28N2O3/c1-14-9-10-15(2)17(13-14)24-12-6-4-8-18(22)21-16-7-3-5-11-20-19(16)23/h9-10,13,16H,3-8,11-12H2,1-2H3,(H,20,23)(H,21,22)/t16-/m0/s1
InChIKeyAWYXJBXRLXGLSO-INIZCTEOSA-N
XLogP2.64
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methylphenyl)-N-(2-oxoazepan-3-yl)propanamide
CID 47031035
N-[(3S)-2-oxoazepan-3-yl]octadecanamide
CID 11246417
N-(cyclobutylmethyl)-5-(2,5-dimethylphenoxy)pentanamide
CID 47723201
5-(2,5-dimethylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]pentanamide
CID 94808949
6-oxo-6-[(2-oxopiperidin-3-yl)amino]hexanoic acid
CID 55033636
6-amino-N-(2-oxoazepan-3-yl)hexanamide
CID 43704092
(Z)-N-(2-oxoazepan-3-yl)pent-3-enamide
CID 143446170
2-(4-methylphenoxy)-N-[(3S)-2-oxopiperidin-3-yl]acetamide
CID 94801293
5-(2,5-dimethylphenoxy)-N-[2-(methylamino)ethyl]pentanamide
CID 119500786
7-(2,5-dimethylphenoxy)heptanoic acid
CID 39353078
N-[(3R)-2-oxoazepan-3-yl]-3-phenylpropanamide
CID 92861083
1-[5-(2,5-dimethylphenoxy)pentanoylamino]-3-methylurea
CID 47897550

Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dimethylphenoxy)-N-[(3S)-2-oxoazepan-3-yl]pentanamide?
The IUPAC name of 5-(2,5-dimethylphenoxy)-N-[(3S)-2-oxoazepan-3-yl]pentanamide (CID 95149403) is 5-(2,5-dimethylphenoxy)-N-[(3S)-2-oxoazepan-3-yl]pentanamide.
What is the SMILES notation for 5-(2,5-dimethylphenoxy)-N-[(3S)-2-oxoazepan-3-yl]pentanamide?
The canonical SMILES for 5-(2,5-dimethylphenoxy)-N-[(3S)-2-oxoazepan-3-yl]pentanamide is Cc1ccc(C)c(OCCCCC(=O)N[C@H]2CCCCNC2=O)c1.
What is the InChIKey of 5-(2,5-dimethylphenoxy)-N-[(3S)-2-oxoazepan-3-yl]pentanamide?
The InChIKey is AWYXJBXRLXGLSO-INIZCTEOSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-14-9-10-15(2)17(13-14)24-12-6-4-8-18(22)21-16-7-3-5-11-20-19(16)23/h9-10,13,16H,3-8,11-12H2,1-2H3,(H,20,23)(H,21,22)/t16-/m0/s1.
What are the key properties of 5-(2,5-dimethylphenoxy)-N-[(3S)-2-oxoazepan-3-yl]pentanamide?
5-(2,5-dimethylphenoxy)-N-[(3S)-2-oxoazepan-3-yl]pentanamide has a molecular weight of 332.44 g/mol, XLogP of 2.64, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dimethylphenoxy)-N-[(3S)-2-oxoazepan-3-yl]pentanamide is sourced from PubChem (CID 95149403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).