N-(2-cyanoethyl)-N-(2,3-dimethylphenyl)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]acetamide

C24H35N5O2 — CID 112840505

IUPACN-(2-cyanoethyl)-N-(2,3-dimethylphenyl)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]acetamide
SMILESCc1cccc(N(CCC#N)C(=O)CN2CCCN(CC(=O)N3CCCC3)CC2)c1C
InChIInChI=1S/C24H35N5O2/c1-20-8-5-9-22(21(20)2)29(15-6-10-25)24(31)19-27-12-7-11-26(16-17-27)18-23(30)28-13-3-4-14-28/h5,8-9H,3-4,6-7,11-19H2,1-2H3
InChIKeyNZWVNFLCCUEYPR-UHFFFAOYSA-N
MW425.58 g/mol
LogP2.18
Rot. Bonds7

About N-(2-cyanoethyl)-N-(2,3-dimethylphenyl)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]acetamide

N-(2-cyanoethyl)-N-(2,3-dimethylphenyl)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]acetamide (PubChem CID 112840505) has the molecular formula C24H35N5O2 and a molecular weight of 425.58 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-(2,3-dimethylphenyl)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]acetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-(2,3-dimethylphenyl)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]acetamide
PubChem CID112840505
Molecular FormulaC24H35N5O2
Molecular Weight425.58 g/mol
Exact Mass425.28
IUPAC NameN-(2-cyanoethyl)-N-(2,3-dimethylphenyl)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]acetamide
SMILESCc1cccc(N(CCC#N)C(=O)CN2CCCN(CC(=O)N3CCCC3)CC2)c1C
InChIInChI=1S/C24H35N5O2/c1-20-8-5-9-22(21(20)2)29(15-6-10-25)24(31)19-27-12-7-11-26(16-17-27)18-23(30)28-13-3-4-14-28/h5,8-9H,3-4,6-7,11-19H2,1-2H3
InChIKeyNZWVNFLCCUEYPR-UHFFFAOYSA-N
XLogP2.18
TPSA70.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.58
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-cyanoethyl)-N-(2,3-dimethylphenyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide
CID 110897569
2-[4-[2-[N-(2-cyanoethyl)-2,3-dimethylanilino]-2-oxoethyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 87013547
N-(2-cyanoethyl)-N-(2,3-dimethylphenyl)-2-(3-pyrrolidin-1-ylpiperidin-1-yl)acetamide
CID 87014450
2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)acetamide
CID 55432605
1-[2-[N-(2-cyanoethyl)-2,3-dimethylanilino]-2-oxoethyl]pyrrolidine-2-carboxamide
CID 87013528
2-(azepan-1-yl)-N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)acetamide
CID 78828219
N-(2-cyanoethyl)-4-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-4-oxo-N-phenylbutanamide
CID 56515046
N-(2-cyanoethyl)-2-(2-cyanophenoxy)-N-(2,3-dimethylphenyl)acetamide
CID 86978990
N-(2-cyanoethyl)-N-(2,3-dimethylphenyl)-2-[1-(4-methoxyphenyl)ethyl-methylamino]acetamide
CID 87012590
N-(2-cyanoethyl)-N-(2,3-dimethylphenyl)-2-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]acetamide
CID 87013821
N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)-2-[4-(4-methylpentanoyl)piperazin-1-yl]acetamide
CID 87038127
N-(2-cyanoethyl)-N-(2-methoxyphenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 8543225

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-(2,3-dimethylphenyl)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]acetamide?
The IUPAC name of N-(2-cyanoethyl)-N-(2,3-dimethylphenyl)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]acetamide (CID 112840505) is N-(2-cyanoethyl)-N-(2,3-dimethylphenyl)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]acetamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-(2,3-dimethylphenyl)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]acetamide?
The canonical SMILES for N-(2-cyanoethyl)-N-(2,3-dimethylphenyl)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]acetamide is Cc1cccc(N(CCC#N)C(=O)CN2CCCN(CC(=O)N3CCCC3)CC2)c1C.
What is the InChIKey of N-(2-cyanoethyl)-N-(2,3-dimethylphenyl)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]acetamide?
The InChIKey is NZWVNFLCCUEYPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O2/c1-20-8-5-9-22(21(20)2)29(15-6-10-25)24(31)19-27-12-7-11-26(16-17-27)18-23(30)28-13-3-4-14-28/h5,8-9H,3-4,6-7,11-19H2,1-2H3.
What are the key properties of N-(2-cyanoethyl)-N-(2,3-dimethylphenyl)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]acetamide?
N-(2-cyanoethyl)-N-(2,3-dimethylphenyl)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]acetamide has a molecular weight of 425.58 g/mol, XLogP of 2.18, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-(2,3-dimethylphenyl)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]acetamide is sourced from PubChem (CID 112840505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).