N-(4-cyanophenyl)-4-[[(3S)-1-cyclopropylpiperidin-3-yl]methyl]piperazine-1-carboxamide

C21H29N5O — CID 70696470

IUPACN-(4-cyanophenyl)-4-[[(3S)-1-cyclopropylpiperidin-3-yl]methyl]piperazine-1-carboxamide
SMILESN#Cc1ccc(NC(=O)N2CCN(C[C@@H]3CCCN(C4CC4)C3)CC2)cc1
InChIInChI=1S/C21H29N5O/c22-14-17-3-5-19(6-4-17)23-21(27)25-12-10-24(11-13-25)15-18-2-1-9-26(16-18)20-7-8-20/h3-6,18,20H,1-2,7-13,15-16H2,(H,23,27)/t18-/m0/s1
InChIKeyPHAVFJLCBQJVDF-SFHVURJKSA-N
MW367.50 g/mol
LogP2.58
Rot. Bonds4

About N-(4-cyanophenyl)-4-[[(3S)-1-cyclopropylpiperidin-3-yl]methyl]piperazine-1-carboxamide

N-(4-cyanophenyl)-4-[[(3S)-1-cyclopropylpiperidin-3-yl]methyl]piperazine-1-carboxamide (PubChem CID 70696470) has the molecular formula C21H29N5O and a molecular weight of 367.50 g/mol. Its IUPAC name is N-(4-cyanophenyl)-4-[[(3S)-1-cyclopropylpiperidin-3-yl]methyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(4-cyanophenyl)-4-[[(3S)-1-cyclopropylpiperidin-3-yl]methyl]piperazine-1-carboxamide
PubChem CID70696470
Molecular FormulaC21H29N5O
Molecular Weight367.50 g/mol
Exact Mass367.24
IUPAC NameN-(4-cyanophenyl)-4-[[(3S)-1-cyclopropylpiperidin-3-yl]methyl]piperazine-1-carboxamide
SMILESN#Cc1ccc(NC(=O)N2CCN(C[C@@H]3CCCN(C4CC4)C3)CC2)cc1
InChIInChI=1S/C21H29N5O/c22-14-17-3-5-19(6-4-17)23-21(27)25-12-10-24(11-13-25)15-18-2-1-9-26(16-18)20-7-8-20/h3-6,18,20H,1-2,7-13,15-16H2,(H,23,27)/t18-/m0/s1
InChIKeyPHAVFJLCBQJVDF-SFHVURJKSA-N
XLogP2.58
TPSA62.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.50
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1-Benzylpiperidin-4-yl)-1-phenylurea
CID 4064342
N,N'-(4-Methyl-1,3-phenylene)bis(1-piperidinecarboxamide)
CID 341869
3-(Cyclopropanecarbonyl-amino)-9-aza-bicyclo[3.3.1]nonane-9-carboxylic acid p-tolylamide
CID 24792578
N-(2-methylphenyl)-N'-[3-(4-methylpiperazin-1-yl)propyl]urea
CID 2222200
N-{2-[4-(4-ethylphenyl)-1-piperazinyl]ethyl}-N'-phenylurea
CID 1256791
N-benzyl-N-(2-cyanoethyl)-N'-(4-methylphenyl)urea
CID 2812361
N-(4-ethylphenyl)-N'-[2-(1-piperidinyl)ethyl]urea
CID 6466423
N-cyclohexyl-3-methyl-4-(4-methylphenyl)piperazine-1-carboxamide
CID 6469954
N-{4-[(4-ethyl-1-piperazinyl)methyl]phenyl}-N'-phenylurea
CID 5307426
1-(3-(4-Phenylpiperazin-1-yl)propyl)-3-(o-tolyl)urea
CID 9550410
4-Benzyl-1-[3-(3-cyanophenylaminocarbonylamino)prop-1-yl]piperidine
CID 9842640
3-[3-(1-Aza-bicyclo[2.2.2]oct-3-yl)-2-oxo-imidazolidin-1-yl]-benzonitrile
CID 10541977

Frequently Asked Questions

What is the IUPAC name of N-(4-cyanophenyl)-4-[[(3S)-1-cyclopropylpiperidin-3-yl]methyl]piperazine-1-carboxamide?
The IUPAC name of N-(4-cyanophenyl)-4-[[(3S)-1-cyclopropylpiperidin-3-yl]methyl]piperazine-1-carboxamide (CID 70696470) is N-(4-cyanophenyl)-4-[[(3S)-1-cyclopropylpiperidin-3-yl]methyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(4-cyanophenyl)-4-[[(3S)-1-cyclopropylpiperidin-3-yl]methyl]piperazine-1-carboxamide?
The canonical SMILES for N-(4-cyanophenyl)-4-[[(3S)-1-cyclopropylpiperidin-3-yl]methyl]piperazine-1-carboxamide is N#Cc1ccc(NC(=O)N2CCN(C[C@@H]3CCCN(C4CC4)C3)CC2)cc1.
What is the InChIKey of N-(4-cyanophenyl)-4-[[(3S)-1-cyclopropylpiperidin-3-yl]methyl]piperazine-1-carboxamide?
The InChIKey is PHAVFJLCBQJVDF-SFHVURJKSA-N. The full InChI is InChI=1S/C21H29N5O/c22-14-17-3-5-19(6-4-17)23-21(27)25-12-10-24(11-13-25)15-18-2-1-9-26(16-18)20-7-8-20/h3-6,18,20H,1-2,7-13,15-16H2,(H,23,27)/t18-/m0/s1.
What are the key properties of N-(4-cyanophenyl)-4-[[(3S)-1-cyclopropylpiperidin-3-yl]methyl]piperazine-1-carboxamide?
N-(4-cyanophenyl)-4-[[(3S)-1-cyclopropylpiperidin-3-yl]methyl]piperazine-1-carboxamide has a molecular weight of 367.50 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyanophenyl)-4-[[(3S)-1-cyclopropylpiperidin-3-yl]methyl]piperazine-1-carboxamide is sourced from PubChem (CID 70696470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).