N-[2-(azepan-1-yl)-2-(2-chlorophenyl)ethyl]-3-methyl-1-benzofuran-2-carboxamide

C24H27ClN2O2 — CID 17013868

IUPACN-[2-(azepan-1-yl)-2-(2-chlorophenyl)ethyl]-3-methyl-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NCC(c2ccccc2Cl)N2CCCCCC2)oc2ccccc12
InChIInChI=1S/C24H27ClN2O2/c1-17-18-10-5-7-13-22(18)29-23(17)24(28)26-16-21(19-11-4-6-12-20(19)25)27-14-8-2-3-9-15-27/h4-7,10-13,21H,2-3,8-9,14-16H2,1H3,(H,26,28)
InChIKeyICLWYTJGSATPSS-UHFFFAOYSA-N
MW410.95 g/mol
LogP5.74
Rot. Bonds5

About N-[2-(azepan-1-yl)-2-(2-chlorophenyl)ethyl]-3-methyl-1-benzofuran-2-carboxamide

N-[2-(azepan-1-yl)-2-(2-chlorophenyl)ethyl]-3-methyl-1-benzofuran-2-carboxamide (PubChem CID 17013868) has the molecular formula C24H27ClN2O2 and a molecular weight of 410.95 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)-2-(2-chlorophenyl)ethyl]-3-methyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)-2-(2-chlorophenyl)ethyl]-3-methyl-1-benzofuran-2-carboxamide
PubChem CID17013868
Molecular FormulaC24H27ClN2O2
Molecular Weight410.95 g/mol
Exact Mass410.18
IUPAC NameN-[2-(azepan-1-yl)-2-(2-chlorophenyl)ethyl]-3-methyl-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NCC(c2ccccc2Cl)N2CCCCCC2)oc2ccccc12
InChIInChI=1S/C24H27ClN2O2/c1-17-18-10-5-7-13-22(18)29-23(17)24(28)26-16-21(19-11-4-6-12-20(19)25)27-14-8-2-3-9-15-27/h4-7,10-13,21H,2-3,8-9,14-16H2,1H3,(H,26,28)
InChIKeyICLWYTJGSATPSS-UHFFFAOYSA-N
XLogP5.74
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.95
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-methyl-1-benzofuran-2-carboxamide
CID 26206969
5-chloro-3-methyl-N-(2-piperidin-1-yl-2-thiophen-2-ylethyl)-1-benzofuran-2-carboxamide
CID 17013877
N-[2-(azepan-1-yl)-2-(2-chlorophenyl)ethyl]-3,4,5-trimethoxybenzamide
CID 17012011
N-[2-(2-chlorophenyl)-2-piperidin-1-ylethyl]furan-2-carboxamide
CID 17013059
N-[(2S)-2-(2-chlorophenyl)-2-piperidin-1-ylethyl]furan-2-carboxamide
CID 35043208
N-[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-2-oxochromene-3-carboxamide
CID 42910719
5-chloro-3-methyl-N-[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]-1-benzofuran-2-carboxamide
CID 35573380
N-[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-7-methyl-4-oxochromene-2-carboxamide;hydrochloride
CID 52988407
N-[(2R)-2-(2-chlorophenyl)-2-piperidin-1-ylethyl]-4-fluorobenzamide
CID 35043367
5-chloro-3-methyl-N-[(2S)-2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-1-benzofuran-2-carboxamide
CID 35343024
7-chloro-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-methyl-1-benzofuran-2-carboxamide
CID 17434166
7-fluoro-N-[(2R)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-methyl-1-benzofuran-2-carboxamide
CID 30522477

Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)-2-(2-chlorophenyl)ethyl]-3-methyl-1-benzofuran-2-carboxamide?
The IUPAC name of N-[2-(azepan-1-yl)-2-(2-chlorophenyl)ethyl]-3-methyl-1-benzofuran-2-carboxamide (CID 17013868) is N-[2-(azepan-1-yl)-2-(2-chlorophenyl)ethyl]-3-methyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[2-(azepan-1-yl)-2-(2-chlorophenyl)ethyl]-3-methyl-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[2-(azepan-1-yl)-2-(2-chlorophenyl)ethyl]-3-methyl-1-benzofuran-2-carboxamide is Cc1c(C(=O)NCC(c2ccccc2Cl)N2CCCCCC2)oc2ccccc12.
What is the InChIKey of N-[2-(azepan-1-yl)-2-(2-chlorophenyl)ethyl]-3-methyl-1-benzofuran-2-carboxamide?
The InChIKey is ICLWYTJGSATPSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN2O2/c1-17-18-10-5-7-13-22(18)29-23(17)24(28)26-16-21(19-11-4-6-12-20(19)25)27-14-8-2-3-9-15-27/h4-7,10-13,21H,2-3,8-9,14-16H2,1H3,(H,26,28).
What are the key properties of N-[2-(azepan-1-yl)-2-(2-chlorophenyl)ethyl]-3-methyl-1-benzofuran-2-carboxamide?
N-[2-(azepan-1-yl)-2-(2-chlorophenyl)ethyl]-3-methyl-1-benzofuran-2-carboxamide has a molecular weight of 410.95 g/mol, XLogP of 5.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-yl)-2-(2-chlorophenyl)ethyl]-3-methyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 17013868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).