N,N-bis(2-cyanoethyl)-2-[2-(4-methoxyphenyl)azepan-1-yl]acetamide

C21H28N4O2 — CID 60570471

IUPACN,N-bis(2-cyanoethyl)-2-[2-(4-methoxyphenyl)azepan-1-yl]acetamide
SMILESCOc1ccc(C2CCCCCN2CC(=O)N(CCC#N)CCC#N)cc1
InChIInChI=1S/C21H28N4O2/c1-27-19-10-8-18(9-11-19)20-7-3-2-4-14-25(20)17-21(26)24(15-5-12-22)16-6-13-23/h8-11,20H,2-7,14-17H2,1H3
InChIKeyHVAOBWXOSXMZOS-UHFFFAOYSA-N
MW368.48 g/mol
LogP3.27
Rot. Bonds8

About N,N-bis(2-cyanoethyl)-2-[2-(4-methoxyphenyl)azepan-1-yl]acetamide

N,N-bis(2-cyanoethyl)-2-[2-(4-methoxyphenyl)azepan-1-yl]acetamide (PubChem CID 60570471) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is N,N-bis(2-cyanoethyl)-2-[2-(4-methoxyphenyl)azepan-1-yl]acetamide.

Molecular Properties

Compound NameN,N-bis(2-cyanoethyl)-2-[2-(4-methoxyphenyl)azepan-1-yl]acetamide
PubChem CID60570471
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC NameN,N-bis(2-cyanoethyl)-2-[2-(4-methoxyphenyl)azepan-1-yl]acetamide
SMILESCOc1ccc(C2CCCCCN2CC(=O)N(CCC#N)CCC#N)cc1
InChIInChI=1S/C21H28N4O2/c1-27-19-10-8-18(9-11-19)20-7-3-2-4-14-25(20)17-21(26)24(15-5-12-22)16-6-13-23/h8-11,20H,2-7,14-17H2,1H3
InChIKeyHVAOBWXOSXMZOS-UHFFFAOYSA-N
XLogP3.27
TPSA80.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N,N-dibutyl-2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]acetamide
CID 174948159
2-[2-(4-methoxyphenyl)azepan-1-yl]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 60505377
N-(2-cyanoethyl)-2-[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]-N-(furan-2-ylmethyl)acetamide
CID 39973526
(2R)-N-(2-cyanoethyl)-2-(4-methoxyphenyl)-N-methylazepane-1-sulfonamide
CID 35317057
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-N-methylacetamide
CID 51673209
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-N-methylacetamide
CID 124811995
N-(2-cyanoethyl)-2-[(2S)-2-(4-methylphenyl)pyrrolidin-1-yl]-N-phenylacetamide
CID 51728114
4-[2-(4-methoxyphenyl)azepan-1-yl]butanoic acid
CID 119134501
2-[2-(4-methoxyphenyl)azepan-1-yl]-N-pentan-3-ylacetamide
CID 18094941
N-(2-cyanoethyl)-2-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-N-(2-fluorophenyl)acetamide
CID 47010684
N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[2-(3-methoxyphenyl)pyrrolidin-1-yl]acetamide
CID 24613826
2-[2-[4-(4-methoxyphenoxy)phenyl]pyrrolidin-1-yl]acetic acid
CID 24845352

Frequently Asked Questions

What is the IUPAC name of N,N-bis(2-cyanoethyl)-2-[2-(4-methoxyphenyl)azepan-1-yl]acetamide?
The IUPAC name of N,N-bis(2-cyanoethyl)-2-[2-(4-methoxyphenyl)azepan-1-yl]acetamide (CID 60570471) is N,N-bis(2-cyanoethyl)-2-[2-(4-methoxyphenyl)azepan-1-yl]acetamide.
What is the SMILES notation for N,N-bis(2-cyanoethyl)-2-[2-(4-methoxyphenyl)azepan-1-yl]acetamide?
The canonical SMILES for N,N-bis(2-cyanoethyl)-2-[2-(4-methoxyphenyl)azepan-1-yl]acetamide is COc1ccc(C2CCCCCN2CC(=O)N(CCC#N)CCC#N)cc1.
What is the InChIKey of N,N-bis(2-cyanoethyl)-2-[2-(4-methoxyphenyl)azepan-1-yl]acetamide?
The InChIKey is HVAOBWXOSXMZOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-27-19-10-8-18(9-11-19)20-7-3-2-4-14-25(20)17-21(26)24(15-5-12-22)16-6-13-23/h8-11,20H,2-7,14-17H2,1H3.
What are the key properties of N,N-bis(2-cyanoethyl)-2-[2-(4-methoxyphenyl)azepan-1-yl]acetamide?
N,N-bis(2-cyanoethyl)-2-[2-(4-methoxyphenyl)azepan-1-yl]acetamide has a molecular weight of 368.48 g/mol, XLogP of 3.27, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(2-cyanoethyl)-2-[2-(4-methoxyphenyl)azepan-1-yl]acetamide is sourced from PubChem (CID 60570471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).