1-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-3-(3,4-dimethylphenyl)urea

C21H25N5O — CID 121108998

IUPAC1-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-3-(3,4-dimethylphenyl)urea
SMILESCc1ccc(NC(=O)NCC2CCN(c3ncccc3C#N)CC2)cc1C
InChIInChI=1S/C21H25N5O/c1-15-5-6-19(12-16(15)2)25-21(27)24-14-17-7-10-26(11-8-17)20-18(13-22)4-3-9-23-20/h3-6,9,12,17H,7-8,10-11,14H2,1-2H3,(H2,24,25,27)
InChIKeyRSQOIEDJNRELAE-UHFFFAOYSA-N
MW363.47 g/mol
LogP3.61
Rot. Bonds4

About 1-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-3-(3,4-dimethylphenyl)urea

1-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-3-(3,4-dimethylphenyl)urea (PubChem CID 121108998) has the molecular formula C21H25N5O and a molecular weight of 363.47 g/mol. Its IUPAC name is 1-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-3-(3,4-dimethylphenyl)urea.

Molecular Properties

Compound Name1-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-3-(3,4-dimethylphenyl)urea
PubChem CID121108998
Molecular FormulaC21H25N5O
Molecular Weight363.47 g/mol
Exact Mass363.21
IUPAC Name1-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-3-(3,4-dimethylphenyl)urea
SMILESCc1ccc(NC(=O)NCC2CCN(c3ncccc3C#N)CC2)cc1C
InChIInChI=1S/C21H25N5O/c1-15-5-6-19(12-16(15)2)25-21(27)24-14-17-7-10-26(11-8-17)20-18(13-22)4-3-9-23-20/h3-6,9,12,17H,7-8,10-11,14H2,1-2H3,(H2,24,25,27)
InChIKeyRSQOIEDJNRELAE-UHFFFAOYSA-N
XLogP3.61
TPSA81.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.47
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-3-(3,4-dimethylphenyl)urea with MolForge

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Related Compounds

N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-3,4-dimethylbenzamide
CID 121108885
N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-N'-(3,4-dimethoxyphenyl)oxamide
CID 121107789
1-(3,4-dimethylphenyl)-3-[(1-pyridin-4-ylpiperidin-4-yl)methyl]urea
CID 86263595
N'-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-N-ethyloxamide
CID 121107725
N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide
CID 121107781
N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-1-methylcyclopropane-1-carboxamide
CID 131912368
N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]cyclobutanecarboxamide
CID 121108857
N'-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]oxamide
CID 73167597
N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]-3,4-dimethylbenzamide
CID 121109874
N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-N'-[3-(trifluoromethyl)phenyl]oxamide
CID 72716893
1-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-3-[(4-fluorophenyl)methyl]urea
CID 121109003
3-bromo-N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]benzamide
CID 121108956

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-3-(3,4-dimethylphenyl)urea?
The IUPAC name of 1-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-3-(3,4-dimethylphenyl)urea (CID 121108998) is 1-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-3-(3,4-dimethylphenyl)urea.
What is the SMILES notation for 1-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-3-(3,4-dimethylphenyl)urea?
The canonical SMILES for 1-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-3-(3,4-dimethylphenyl)urea is Cc1ccc(NC(=O)NCC2CCN(c3ncccc3C#N)CC2)cc1C.
What is the InChIKey of 1-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-3-(3,4-dimethylphenyl)urea?
The InChIKey is RSQOIEDJNRELAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O/c1-15-5-6-19(12-16(15)2)25-21(27)24-14-17-7-10-26(11-8-17)20-18(13-22)4-3-9-23-20/h3-6,9,12,17H,7-8,10-11,14H2,1-2H3,(H2,24,25,27).
What are the key properties of 1-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-3-(3,4-dimethylphenyl)urea?
1-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-3-(3,4-dimethylphenyl)urea has a molecular weight of 363.47 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-3-(3,4-dimethylphenyl)urea is sourced from PubChem (CID 121108998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).