N-[2-(azepan-1-yl)-2-(2-chlorophenyl)ethyl]-3,4,5-trimethoxybenzamide

C24H31ClN2O4 — CID 17012011

IUPACN-[2-(azepan-1-yl)-2-(2-chlorophenyl)ethyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NCC(c2ccccc2Cl)N2CCCCCC2)cc(OC)c1OC
InChIInChI=1S/C24H31ClN2O4/c1-29-21-14-17(15-22(30-2)23(21)31-3)24(28)26-16-20(18-10-6-7-11-19(18)25)27-12-8-4-5-9-13-27/h6-7,10-11,14-15,20H,4-5,8-9,12-13,16H2,1-3H3,(H,26,28)
InChIKeyYIMXEXYQSHTELO-UHFFFAOYSA-N
MW446.98 g/mol
LogP4.71
Rot. Bonds8

About N-[2-(azepan-1-yl)-2-(2-chlorophenyl)ethyl]-3,4,5-trimethoxybenzamide

N-[2-(azepan-1-yl)-2-(2-chlorophenyl)ethyl]-3,4,5-trimethoxybenzamide (PubChem CID 17012011) has the molecular formula C24H31ClN2O4 and a molecular weight of 446.98 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)-2-(2-chlorophenyl)ethyl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)-2-(2-chlorophenyl)ethyl]-3,4,5-trimethoxybenzamide
PubChem CID17012011
Molecular FormulaC24H31ClN2O4
Molecular Weight446.98 g/mol
Exact Mass446.20
IUPAC NameN-[2-(azepan-1-yl)-2-(2-chlorophenyl)ethyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NCC(c2ccccc2Cl)N2CCCCCC2)cc(OC)c1OC
InChIInChI=1S/C24H31ClN2O4/c1-29-21-14-17(15-22(30-2)23(21)31-3)24(28)26-16-20(18-10-6-7-11-19(18)25)27-12-8-4-5-9-13-27/h6-7,10-11,14-15,20H,4-5,8-9,12-13,16H2,1-3H3,(H,26,28)
InChIKeyYIMXEXYQSHTELO-UHFFFAOYSA-N
XLogP4.71
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.98
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-3,4,5-trimethoxybenzamide
CID 35041728
3,4,5-trimethoxy-N-[(2S)-2-naphthalen-1-yl-2-pyrrolidin-1-ylethyl]benzamide
CID 41453918
N-[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-4-methoxybenzamide
CID 17011529
3,5-dichloro-N-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-4-methoxybenzamide
CID 46398915
3,4,5-trimethoxy-N-(2-piperidin-1-yl-2-thiophen-2-ylethyl)benzamide
CID 17014085
3-methoxy-N-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-4-methylbenzamide
CID 60533969
3-chloro-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 46422201
3,4,5-trimethoxy-N-(2-piperidin-1-ylpropyl)benzamide
CID 112502315
3,4,5-trimethoxy-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 17014577
3,4,5-trimethoxy-N-[(2S)-2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 35341953
N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-piperidin-1-ylsulfonylbenzamide
CID 43006287
methyl 4-[[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]carbamoyl]benzoate
CID 60533855

Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)-2-(2-chlorophenyl)ethyl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[2-(azepan-1-yl)-2-(2-chlorophenyl)ethyl]-3,4,5-trimethoxybenzamide (CID 17012011) is N-[2-(azepan-1-yl)-2-(2-chlorophenyl)ethyl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[2-(azepan-1-yl)-2-(2-chlorophenyl)ethyl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[2-(azepan-1-yl)-2-(2-chlorophenyl)ethyl]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)NCC(c2ccccc2Cl)N2CCCCCC2)cc(OC)c1OC.
What is the InChIKey of N-[2-(azepan-1-yl)-2-(2-chlorophenyl)ethyl]-3,4,5-trimethoxybenzamide?
The InChIKey is YIMXEXYQSHTELO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN2O4/c1-29-21-14-17(15-22(30-2)23(21)31-3)24(28)26-16-20(18-10-6-7-11-19(18)25)27-12-8-4-5-9-13-27/h6-7,10-11,14-15,20H,4-5,8-9,12-13,16H2,1-3H3,(H,26,28).
What are the key properties of N-[2-(azepan-1-yl)-2-(2-chlorophenyl)ethyl]-3,4,5-trimethoxybenzamide?
N-[2-(azepan-1-yl)-2-(2-chlorophenyl)ethyl]-3,4,5-trimethoxybenzamide has a molecular weight of 446.98 g/mol, XLogP of 4.71, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-yl)-2-(2-chlorophenyl)ethyl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 17012011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).