1-(3-methylphenyl)-N-[3-(2-oxoazepan-1-yl)propyl]cyclopropane-1-carboxamide

C20H28N2O2 — CID 56818462

IUPAC1-(3-methylphenyl)-N-[3-(2-oxoazepan-1-yl)propyl]cyclopropane-1-carboxamide
SMILESCc1cccc(C2(C(=O)NCCCN3CCCCCC3=O)CC2)c1
InChIInChI=1S/C20H28N2O2/c1-16-7-5-8-17(15-16)20(10-11-20)19(24)21-12-6-14-22-13-4-2-3-9-18(22)23/h5,7-8,15H,2-4,6,9-14H2,1H3,(H,21,24)
InChIKeyNUFXFETWRKSLNI-UHFFFAOYSA-N
MW328.46 g/mol
LogP2.94
Rot. Bonds6

About 1-(3-methylphenyl)-N-[3-(2-oxoazepan-1-yl)propyl]cyclopropane-1-carboxamide

1-(3-methylphenyl)-N-[3-(2-oxoazepan-1-yl)propyl]cyclopropane-1-carboxamide (PubChem CID 56818462) has the molecular formula C20H28N2O2 and a molecular weight of 328.46 g/mol. Its IUPAC name is 1-(3-methylphenyl)-N-[3-(2-oxoazepan-1-yl)propyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(3-methylphenyl)-N-[3-(2-oxoazepan-1-yl)propyl]cyclopropane-1-carboxamide
PubChem CID56818462
Molecular FormulaC20H28N2O2
Molecular Weight328.46 g/mol
Exact Mass328.22
IUPAC Name1-(3-methylphenyl)-N-[3-(2-oxoazepan-1-yl)propyl]cyclopropane-1-carboxamide
SMILESCc1cccc(C2(C(=O)NCCCN3CCCCCC3=O)CC2)c1
InChIInChI=1S/C20H28N2O2/c1-16-7-5-8-17(15-16)20(10-11-20)19(24)21-12-6-14-22-13-4-2-3-9-18(22)23/h5,7-8,15H,2-4,6,9-14H2,1H3,(H,21,24)
InChIKeyNUFXFETWRKSLNI-UHFFFAOYSA-N
XLogP2.94
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[(2,5-dimethylphenyl)sulfonylamino]phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]cyclopropane-1-carboxamide
CID 46378125
1-[4-[(2,4-dimethylphenyl)sulfonylamino]phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]cyclopropane-1-carboxamide
CID 46378128
1-(3-methylphenyl)-N-(3-piperazin-1-ylpropyl)cyclohexane-1-carboxamide;hydrochloride
CID 119393940
4-[[1-(3-methylphenyl)cyclopentanecarbonyl]amino]butanoic acid
CID 119170628
1-amino-N-[3-(2-oxoazepan-1-yl)propyl]cyclopentane-1-carboxamide;hydrochloride
CID 119270408
3-chloro-N-[3-(2-oxoazepan-1-yl)propyl]benzamide
CID 46537539
N-[2-(ethylamino)ethyl]-1-(3-methylphenyl)cyclopentane-1-carboxamide
CID 119507604
N-[3-(3-methylphenoxy)propyl]-2-(2-oxoazepan-1-yl)acetamide
CID 31339031
2-chloro-N-[3-(2-oxoazepan-1-yl)propyl]acetamide
CID 54592450
1-benzyl-N-[4-(2-oxopiperidin-1-yl)butyl]cyclobutane-1-carboxamide
CID 75379144
1-(3-methylphenyl)-N-[(2S)-2-(4-methylpiperazin-1-yl)propyl]cyclopropane-1-carboxamide
CID 95327258
N-[(3-methylphenyl)methyl]-2-(2-oxoazepan-1-yl)acetamide
CID 33281524

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-N-[3-(2-oxoazepan-1-yl)propyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-(3-methylphenyl)-N-[3-(2-oxoazepan-1-yl)propyl]cyclopropane-1-carboxamide (CID 56818462) is 1-(3-methylphenyl)-N-[3-(2-oxoazepan-1-yl)propyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(3-methylphenyl)-N-[3-(2-oxoazepan-1-yl)propyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-(3-methylphenyl)-N-[3-(2-oxoazepan-1-yl)propyl]cyclopropane-1-carboxamide is Cc1cccc(C2(C(=O)NCCCN3CCCCCC3=O)CC2)c1.
What is the InChIKey of 1-(3-methylphenyl)-N-[3-(2-oxoazepan-1-yl)propyl]cyclopropane-1-carboxamide?
The InChIKey is NUFXFETWRKSLNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O2/c1-16-7-5-8-17(15-16)20(10-11-20)19(24)21-12-6-14-22-13-4-2-3-9-18(22)23/h5,7-8,15H,2-4,6,9-14H2,1H3,(H,21,24).
What are the key properties of 1-(3-methylphenyl)-N-[3-(2-oxoazepan-1-yl)propyl]cyclopropane-1-carboxamide?
1-(3-methylphenyl)-N-[3-(2-oxoazepan-1-yl)propyl]cyclopropane-1-carboxamide has a molecular weight of 328.46 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-N-[3-(2-oxoazepan-1-yl)propyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 56818462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).