N-(3-cyano-4-methylphenyl)-4-[(3S)-pyrrolidin-3-yl]piperazine-1-carboxamide

C17H23N5O — CID 125168730

IUPACN-(3-cyano-4-methylphenyl)-4-[(3S)-pyrrolidin-3-yl]piperazine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCN([C@H]3CCNC3)CC2)cc1C#N
InChIInChI=1S/C17H23N5O/c1-13-2-3-15(10-14(13)11-18)20-17(23)22-8-6-21(7-9-22)16-4-5-19-12-16/h2-3,10,16,19H,4-9,12H2,1H3,(H,20,23)/t16-/m0/s1
InChIKeyKNLFKSKBKFFEPW-INIZCTEOSA-N
MW313.41 g/mol
LogP1.38
Rot. Bonds2

About N-(3-cyano-4-methylphenyl)-4-[(3S)-pyrrolidin-3-yl]piperazine-1-carboxamide

N-(3-cyano-4-methylphenyl)-4-[(3S)-pyrrolidin-3-yl]piperazine-1-carboxamide (PubChem CID 125168730) has the molecular formula C17H23N5O and a molecular weight of 313.41 g/mol. Its IUPAC name is N-(3-cyano-4-methylphenyl)-4-[(3S)-pyrrolidin-3-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(3-cyano-4-methylphenyl)-4-[(3S)-pyrrolidin-3-yl]piperazine-1-carboxamide
PubChem CID125168730
Molecular FormulaC17H23N5O
Molecular Weight313.41 g/mol
Exact Mass313.19
IUPAC NameN-(3-cyano-4-methylphenyl)-4-[(3S)-pyrrolidin-3-yl]piperazine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCN([C@H]3CCNC3)CC2)cc1C#N
InChIInChI=1S/C17H23N5O/c1-13-2-3-15(10-14(13)11-18)20-17(23)22-8-6-21(7-9-22)16-4-5-19-12-16/h2-3,10,16,19H,4-9,12H2,1H3,(H,20,23)/t16-/m0/s1
InChIKeyKNLFKSKBKFFEPW-INIZCTEOSA-N
XLogP1.38
TPSA71.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.41
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-carbamoylphenyl)-4-pyrrolidin-3-ylpiperazine-1-carboxamide;dihydrochloride
CID 154903512
N-(3-cyano-4-methylphenyl)-4-(methylsulfanylmethyl)piperidine-1-carboxamide
CID 72853430
N-(3-chloro-4-methylphenyl)-4-cyclopentylpiperazine-1-carboxamide
CID 17185093
N-(4-pyridin-3-yloxyphenyl)-4-pyrrolidin-3-ylpiperazine-1-carboxamide
CID 74251036
N-(3-cyano-4-methylphenyl)acetamide
CID 130011949
4-cyclopropyl-N-(4-methylphenyl)piperazine-1-carboxamide
CID 47455397
methyl 2-[4-[(4-piperidin-4-ylpiperazine-1-carbonyl)amino]anilino]acetate
CID 67762871
N-(4-acetamidophenyl)-4-cyclopropylpiperazine-1-carboxamide
CID 113103473
[2-methyl-5-(trifluoromethyl)phenyl]-(4-pyrrolidin-3-ylpiperazin-1-yl)methanone
CID 91834156
(1S,6R)-N-(4-acetylphenyl)-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide
CID 50974392
N-[2-(3-methoxyphenyl)phenyl]-4-pyrrolidin-3-ylpiperazine-1-carboxamide;dihydrochloride
CID 154903511
ethyl 3-[4-[(4-piperidin-4-ylpiperazine-1-carbonyl)amino]phenoxy]propanoate
CID 57309222

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4-methylphenyl)-4-[(3S)-pyrrolidin-3-yl]piperazine-1-carboxamide?
The IUPAC name of N-(3-cyano-4-methylphenyl)-4-[(3S)-pyrrolidin-3-yl]piperazine-1-carboxamide (CID 125168730) is N-(3-cyano-4-methylphenyl)-4-[(3S)-pyrrolidin-3-yl]piperazine-1-carboxamide.
What is the SMILES notation for N-(3-cyano-4-methylphenyl)-4-[(3S)-pyrrolidin-3-yl]piperazine-1-carboxamide?
The canonical SMILES for N-(3-cyano-4-methylphenyl)-4-[(3S)-pyrrolidin-3-yl]piperazine-1-carboxamide is Cc1ccc(NC(=O)N2CCN([C@H]3CCNC3)CC2)cc1C#N.
What is the InChIKey of N-(3-cyano-4-methylphenyl)-4-[(3S)-pyrrolidin-3-yl]piperazine-1-carboxamide?
The InChIKey is KNLFKSKBKFFEPW-INIZCTEOSA-N. The full InChI is InChI=1S/C17H23N5O/c1-13-2-3-15(10-14(13)11-18)20-17(23)22-8-6-21(7-9-22)16-4-5-19-12-16/h2-3,10,16,19H,4-9,12H2,1H3,(H,20,23)/t16-/m0/s1.
What are the key properties of N-(3-cyano-4-methylphenyl)-4-[(3S)-pyrrolidin-3-yl]piperazine-1-carboxamide?
N-(3-cyano-4-methylphenyl)-4-[(3S)-pyrrolidin-3-yl]piperazine-1-carboxamide has a molecular weight of 313.41 g/mol, XLogP of 1.38, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4-methylphenyl)-4-[(3S)-pyrrolidin-3-yl]piperazine-1-carboxamide is sourced from PubChem (CID 125168730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).