1-[4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-4-oxobutyl]-3-cyclohexylurea

C21H30N6O2 — CID 55513437

IUPAC1-[4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-4-oxobutyl]-3-cyclohexylurea
SMILESN#Cc1cccnc1N1CCN(C(=O)CCCNC(=O)NC2CCCCC2)CC1
InChIInChI=1S/C21H30N6O2/c22-16-17-6-4-10-23-20(17)27-14-12-26(13-15-27)19(28)9-5-11-24-21(29)25-18-7-2-1-3-8-18/h4,6,10,18H,1-3,5,7-9,11-15H2,(H2,24,25,29)
InChIKeyVAZLCHWWXSALQN-UHFFFAOYSA-N
MW398.51 g/mol
LogP2.01
Rot. Bonds6

About 1-[4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-4-oxobutyl]-3-cyclohexylurea

1-[4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-4-oxobutyl]-3-cyclohexylurea (PubChem CID 55513437) has the molecular formula C21H30N6O2 and a molecular weight of 398.51 g/mol. Its IUPAC name is 1-[4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-4-oxobutyl]-3-cyclohexylurea.

Molecular Properties

Compound Name1-[4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-4-oxobutyl]-3-cyclohexylurea
PubChem CID55513437
Molecular FormulaC21H30N6O2
Molecular Weight398.51 g/mol
Exact Mass398.24
IUPAC Name1-[4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-4-oxobutyl]-3-cyclohexylurea
SMILESN#Cc1cccnc1N1CCN(C(=O)CCCNC(=O)NC2CCCCC2)CC1
InChIInChI=1S/C21H30N6O2/c22-16-17-6-4-10-23-20(17)27-14-12-26(13-15-27)19(28)9-5-11-24-21(29)25-18-7-2-1-3-8-18/h4,6,10,18H,1-3,5,7-9,11-15H2,(H2,24,25,29)
InChIKeyVAZLCHWWXSALQN-UHFFFAOYSA-N
XLogP2.01
TPSA101.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-cyclohexyl-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutyl]urea
CID 16621551
N-[3-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-3-oxopropyl]adamantane-1-carboxamide
CID 55455916
2-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-N-cyclopentylpropanamide
CID 134031843
1-(3-cyano-2-pyridinyl)-3-cyclohexylurea
CID 110472699
1-cyclohexyl-3-[4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-4-oxobutyl]urea
CID 30345483
1-cyclohexyl-3-[4-oxo-4-[4-(2-phenoxyethyl)piperazin-1-yl]butyl]urea
CID 16621685
4-(cyclohexylcarbamoylamino)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]butanamide
CID 86938834
1-cyclohexyl-3-[3-oxo-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propyl]urea
CID 18152913
2-[4-[2-[(2S)-oxolan-2-yl]acetyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile
CID 94625700
1-[1-(3-cyano-2-pyridinyl)piperidin-4-yl]-3-(2-cyclopentylpyrazol-3-yl)urea
CID 118793902
1-cyclohexyl-3-[4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-4-oxobutyl]urea
CID 33127964
2-[4-[3-(3,5-dimethylphenoxy)propanoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile
CID 86833378

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-4-oxobutyl]-3-cyclohexylurea?
The IUPAC name of 1-[4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-4-oxobutyl]-3-cyclohexylurea (CID 55513437) is 1-[4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-4-oxobutyl]-3-cyclohexylurea.
What is the SMILES notation for 1-[4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-4-oxobutyl]-3-cyclohexylurea?
The canonical SMILES for 1-[4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-4-oxobutyl]-3-cyclohexylurea is N#Cc1cccnc1N1CCN(C(=O)CCCNC(=O)NC2CCCCC2)CC1.
What is the InChIKey of 1-[4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-4-oxobutyl]-3-cyclohexylurea?
The InChIKey is VAZLCHWWXSALQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O2/c22-16-17-6-4-10-23-20(17)27-14-12-26(13-15-27)19(28)9-5-11-24-21(29)25-18-7-2-1-3-8-18/h4,6,10,18H,1-3,5,7-9,11-15H2,(H2,24,25,29).
What are the key properties of 1-[4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-4-oxobutyl]-3-cyclohexylurea?
1-[4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-4-oxobutyl]-3-cyclohexylurea has a molecular weight of 398.51 g/mol, XLogP of 2.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-4-oxobutyl]-3-cyclohexylurea is sourced from PubChem (CID 55513437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).