N-[2-(azepan-1-yl)-2-phenylethyl]-2-methyl-1H-pyrrole-3-carboxamide

C20H27N3O — CID 118786582

IUPACN-[2-(azepan-1-yl)-2-phenylethyl]-2-methyl-1H-pyrrole-3-carboxamide
SMILESCc1[nH]ccc1C(=O)NCC(c1ccccc1)N1CCCCCC1
InChIInChI=1S/C20H27N3O/c1-16-18(11-12-21-16)20(24)22-15-19(17-9-5-4-6-10-17)23-13-7-2-3-8-14-23/h4-6,9-12,19,21H,2-3,7-8,13-15H2,1H3,(H,22,24)
InChIKeyBQDHXKRPLRPLAT-UHFFFAOYSA-N
MW325.46 g/mol
LogP3.67
Rot. Bonds5

About N-[2-(azepan-1-yl)-2-phenylethyl]-2-methyl-1H-pyrrole-3-carboxamide

N-[2-(azepan-1-yl)-2-phenylethyl]-2-methyl-1H-pyrrole-3-carboxamide (PubChem CID 118786582) has the molecular formula C20H27N3O and a molecular weight of 325.46 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)-2-phenylethyl]-2-methyl-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)-2-phenylethyl]-2-methyl-1H-pyrrole-3-carboxamide
PubChem CID118786582
Molecular FormulaC20H27N3O
Molecular Weight325.46 g/mol
Exact Mass325.22
IUPAC NameN-[2-(azepan-1-yl)-2-phenylethyl]-2-methyl-1H-pyrrole-3-carboxamide
SMILESCc1[nH]ccc1C(=O)NCC(c1ccccc1)N1CCCCCC1
InChIInChI=1S/C20H27N3O/c1-16-18(11-12-21-16)20(24)22-15-19(17-9-5-4-6-10-17)23-13-7-2-3-8-14-23/h4-6,9-12,19,21H,2-3,7-8,13-15H2,1H3,(H,22,24)
InChIKeyBQDHXKRPLRPLAT-UHFFFAOYSA-N
XLogP3.67
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-N-[2-(4-methylphenyl)-2-piperidin-1-ylethyl]benzamide
CID 17011550
N-[2-(azepan-1-yl)-2-phenylethyl]-3-methylpyridine-4-carboxamide
CID 131940299
2-methyl-6-oxo-N-(2-phenyl-2-piperidin-1-ylethyl)-1H-pyrimidine-5-carboxamide
CID 77093282
2-methyl-6-oxo-N-[(2S)-2-phenyl-2-piperidin-1-ylethyl]-1H-pyrimidine-5-carboxamide
CID 99946846
N-[2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-2-chlorobenzamide;hydrochloride
CID 52984776
2-fluoro-N-[(2S)-2-(4-methylphenyl)-2-piperidin-1-ylethyl]benzamide
CID 34951537
2-fluoro-N-[(2R)-2-(4-methylphenyl)-2-piperidin-1-ylethyl]benzamide
CID 34951546
N-[(2R)-2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 35180369
3-methyl-N-(2-phenyl-2-piperidin-1-ylethyl)benzamide
CID 45155327
2-ethoxy-N-(2-phenyl-2-pyrrolidin-1-ylethyl)benzamide
CID 45155494
2,6-difluoro-N-[(2S)-2-phenyl-2-pyrrolidin-1-ylethyl]benzamide
CID 51931088
N-[(2S)-2-(azepan-1-yl)-2-phenylethyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
CID 97124958

Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)-2-phenylethyl]-2-methyl-1H-pyrrole-3-carboxamide?
The IUPAC name of N-[2-(azepan-1-yl)-2-phenylethyl]-2-methyl-1H-pyrrole-3-carboxamide (CID 118786582) is N-[2-(azepan-1-yl)-2-phenylethyl]-2-methyl-1H-pyrrole-3-carboxamide.
What is the SMILES notation for N-[2-(azepan-1-yl)-2-phenylethyl]-2-methyl-1H-pyrrole-3-carboxamide?
The canonical SMILES for N-[2-(azepan-1-yl)-2-phenylethyl]-2-methyl-1H-pyrrole-3-carboxamide is Cc1[nH]ccc1C(=O)NCC(c1ccccc1)N1CCCCCC1.
What is the InChIKey of N-[2-(azepan-1-yl)-2-phenylethyl]-2-methyl-1H-pyrrole-3-carboxamide?
The InChIKey is BQDHXKRPLRPLAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O/c1-16-18(11-12-21-16)20(24)22-15-19(17-9-5-4-6-10-17)23-13-7-2-3-8-14-23/h4-6,9-12,19,21H,2-3,7-8,13-15H2,1H3,(H,22,24).
What are the key properties of N-[2-(azepan-1-yl)-2-phenylethyl]-2-methyl-1H-pyrrole-3-carboxamide?
N-[2-(azepan-1-yl)-2-phenylethyl]-2-methyl-1H-pyrrole-3-carboxamide has a molecular weight of 325.46 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-yl)-2-phenylethyl]-2-methyl-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 118786582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).