N-(2-cyanoethyl)-N-(2,3-dimethylphenyl)-2-(3-pyrrolidin-1-ylpiperidin-1-yl)acetamide

C22H32N4O — CID 87014450

IUPACN-(2-cyanoethyl)-N-(2,3-dimethylphenyl)-2-(3-pyrrolidin-1-ylpiperidin-1-yl)acetamide
SMILESCc1cccc(N(CCC#N)C(=O)CN2CCCC(N3CCCC3)C2)c1C
InChIInChI=1S/C22H32N4O/c1-18-8-5-10-21(19(18)2)26(15-7-11-23)22(27)17-24-12-6-9-20(16-24)25-13-3-4-14-25/h5,8,10,20H,3-4,6-7,9,12-17H2,1-2H3
InChIKeyJSFZCVLWNWDOCE-UHFFFAOYSA-N
MW368.53 g/mol
LogP3.11
Rot. Bonds6

About N-(2-cyanoethyl)-N-(2,3-dimethylphenyl)-2-(3-pyrrolidin-1-ylpiperidin-1-yl)acetamide

N-(2-cyanoethyl)-N-(2,3-dimethylphenyl)-2-(3-pyrrolidin-1-ylpiperidin-1-yl)acetamide (PubChem CID 87014450) has the molecular formula C22H32N4O and a molecular weight of 368.53 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-(2,3-dimethylphenyl)-2-(3-pyrrolidin-1-ylpiperidin-1-yl)acetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-(2,3-dimethylphenyl)-2-(3-pyrrolidin-1-ylpiperidin-1-yl)acetamide
PubChem CID87014450
Molecular FormulaC22H32N4O
Molecular Weight368.53 g/mol
Exact Mass368.26
IUPAC NameN-(2-cyanoethyl)-N-(2,3-dimethylphenyl)-2-(3-pyrrolidin-1-ylpiperidin-1-yl)acetamide
SMILESCc1cccc(N(CCC#N)C(=O)CN2CCCC(N3CCCC3)C2)c1C
InChIInChI=1S/C22H32N4O/c1-18-8-5-10-21(19(18)2)26(15-7-11-23)22(27)17-24-12-6-9-20(16-24)25-13-3-4-14-25/h5,8,10,20H,3-4,6-7,9,12-17H2,1-2H3
InChIKeyJSFZCVLWNWDOCE-UHFFFAOYSA-N
XLogP3.11
TPSA50.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.53
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-cyanoethyl)-N-(2,3-dimethylphenyl)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]acetamide
CID 112840505
N-(2-cyanoethyl)-N-(2,3-dimethylphenyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide
CID 110897569
1-[2-[N-(2-cyanoethyl)-2,3-dimethylanilino]-2-oxoethyl]pyrrolidine-2-carboxamide
CID 87013528
2-[4-[2-[N-(2-cyanoethyl)-2,3-dimethylanilino]-2-oxoethyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 87013547
2-[(3S)-3-(azepan-1-yl)piperidin-1-yl]-N,N-bis(2-cyanoethyl)acetamide
CID 95337438
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-ethyl-N-naphthalen-1-ylacetamide
CID 49235557
N-(2-cyanoethyl)-N-(2,3-dimethylphenyl)-2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]acetamide
CID 86894509
N,N-dimethyl-2-[3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]acetamide
CID 56890289
2-(azepan-1-yl)-N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)acetamide
CID 78828219
3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-N-ethyl-N-(2-methylphenyl)propanamide
CID 91835004
N-(2-cyanoethyl)-2-(2-cyanophenoxy)-N-(2,3-dimethylphenyl)acetamide
CID 86978990
2-[(3S)-3-(azepan-1-yl)piperidin-1-yl]-N,N-diethylacetamide
CID 95616410

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-(2,3-dimethylphenyl)-2-(3-pyrrolidin-1-ylpiperidin-1-yl)acetamide?
The IUPAC name of N-(2-cyanoethyl)-N-(2,3-dimethylphenyl)-2-(3-pyrrolidin-1-ylpiperidin-1-yl)acetamide (CID 87014450) is N-(2-cyanoethyl)-N-(2,3-dimethylphenyl)-2-(3-pyrrolidin-1-ylpiperidin-1-yl)acetamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-(2,3-dimethylphenyl)-2-(3-pyrrolidin-1-ylpiperidin-1-yl)acetamide?
The canonical SMILES for N-(2-cyanoethyl)-N-(2,3-dimethylphenyl)-2-(3-pyrrolidin-1-ylpiperidin-1-yl)acetamide is Cc1cccc(N(CCC#N)C(=O)CN2CCCC(N3CCCC3)C2)c1C.
What is the InChIKey of N-(2-cyanoethyl)-N-(2,3-dimethylphenyl)-2-(3-pyrrolidin-1-ylpiperidin-1-yl)acetamide?
The InChIKey is JSFZCVLWNWDOCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O/c1-18-8-5-10-21(19(18)2)26(15-7-11-23)22(27)17-24-12-6-9-20(16-24)25-13-3-4-14-25/h5,8,10,20H,3-4,6-7,9,12-17H2,1-2H3.
What are the key properties of N-(2-cyanoethyl)-N-(2,3-dimethylphenyl)-2-(3-pyrrolidin-1-ylpiperidin-1-yl)acetamide?
N-(2-cyanoethyl)-N-(2,3-dimethylphenyl)-2-(3-pyrrolidin-1-ylpiperidin-1-yl)acetamide has a molecular weight of 368.53 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-(2,3-dimethylphenyl)-2-(3-pyrrolidin-1-ylpiperidin-1-yl)acetamide is sourced from PubChem (CID 87014450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).