1-[(2-cyano-4-pyridinyl)methyl]-3-(2,4,4-trimethylcyclohexyl)urea

C17H24N4O — CID 168892618

IUPAC1-[(2-cyano-4-pyridinyl)methyl]-3-(2,4,4-trimethylcyclohexyl)urea
SMILESCC1CC(C)(C)CCC1NC(=O)NCc1ccnc(C#N)c1
InChIInChI=1S/C17H24N4O/c1-12-9-17(2,3)6-4-15(12)21-16(22)20-11-13-5-7-19-14(8-13)10-18/h5,7-8,12,15H,4,6,9,11H2,1-3H3,(H2,20,21,22)
InChIKeyFAKKXDUSSWBCCC-UHFFFAOYSA-N
MW300.41 g/mol
LogP2.97
Rot. Bonds3

About 1-[(2-cyano-4-pyridinyl)methyl]-3-(2,4,4-trimethylcyclohexyl)urea

1-[(2-cyano-4-pyridinyl)methyl]-3-(2,4,4-trimethylcyclohexyl)urea (PubChem CID 168892618) has the molecular formula C17H24N4O and a molecular weight of 300.41 g/mol. Its IUPAC name is 1-[(2-cyano-4-pyridinyl)methyl]-3-(2,4,4-trimethylcyclohexyl)urea.

Molecular Properties

Compound Name1-[(2-cyano-4-pyridinyl)methyl]-3-(2,4,4-trimethylcyclohexyl)urea
PubChem CID168892618
Molecular FormulaC17H24N4O
Molecular Weight300.41 g/mol
Exact Mass300.20
IUPAC Name1-[(2-cyano-4-pyridinyl)methyl]-3-(2,4,4-trimethylcyclohexyl)urea
SMILESCC1CC(C)(C)CCC1NC(=O)NCc1ccnc(C#N)c1
InChIInChI=1S/C17H24N4O/c1-12-9-17(2,3)6-4-15(12)21-16(22)20-11-13-5-7-19-14(8-13)10-18/h5,7-8,12,15H,4,6,9,11H2,1-3H3,(H2,20,21,22)
InChIKeyFAKKXDUSSWBCCC-UHFFFAOYSA-N
XLogP2.97
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.41
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-bicyclo[2.2.1]heptanyl)-3-[(2-cyano-4-pyridinyl)methyl]urea
CID 168892421
(2-cyano-4-pyridinyl)methylcarbamic acid
CID 126744334
1-[2-(furan-2-yl)-2-hydroxyethyl]-3-(2,4,4-trimethylcyclohexyl)urea
CID 111751180
1-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-3-[(1S,2S)-2,4,4-trimethylcyclohexyl]urea
CID 96995571
1-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-3-(2,4,4-trimethylcyclohexyl)urea
CID 102559288
N-[(2-cyano-4-pyridinyl)methyl]pyridine-4-carboxamide
CID 140582866
4-[[(1,3-dimethylpiperidin-4-yl)amino]methyl]pyridine-2-carbonitrile
CID 114503453
2-[(2-methoxy-4-pyridinyl)methylcarbamoylamino]cyclopentane-1-carboxylic acid
CID 64815599
4-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]pyridine-2-carbonitrile
CID 63883247
1-[2-(dimethylsulfamoylamino)ethyl]-3-(2,4,4-trimethylcyclohexyl)urea
CID 167803517
1-(1-hydroxypropan-2-yl)-3-(2,4,4-trimethylcyclohexyl)urea
CID 111751169
methyl 2-[(2-cyano-4-pyridinyl)methylamino]propanoate
CID 63880745

Frequently Asked Questions

What is the IUPAC name of 1-[(2-cyano-4-pyridinyl)methyl]-3-(2,4,4-trimethylcyclohexyl)urea?
The IUPAC name of 1-[(2-cyano-4-pyridinyl)methyl]-3-(2,4,4-trimethylcyclohexyl)urea (CID 168892618) is 1-[(2-cyano-4-pyridinyl)methyl]-3-(2,4,4-trimethylcyclohexyl)urea.
What is the SMILES notation for 1-[(2-cyano-4-pyridinyl)methyl]-3-(2,4,4-trimethylcyclohexyl)urea?
The canonical SMILES for 1-[(2-cyano-4-pyridinyl)methyl]-3-(2,4,4-trimethylcyclohexyl)urea is CC1CC(C)(C)CCC1NC(=O)NCc1ccnc(C#N)c1.
What is the InChIKey of 1-[(2-cyano-4-pyridinyl)methyl]-3-(2,4,4-trimethylcyclohexyl)urea?
The InChIKey is FAKKXDUSSWBCCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O/c1-12-9-17(2,3)6-4-15(12)21-16(22)20-11-13-5-7-19-14(8-13)10-18/h5,7-8,12,15H,4,6,9,11H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-[(2-cyano-4-pyridinyl)methyl]-3-(2,4,4-trimethylcyclohexyl)urea?
1-[(2-cyano-4-pyridinyl)methyl]-3-(2,4,4-trimethylcyclohexyl)urea has a molecular weight of 300.41 g/mol, XLogP of 2.97, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-cyano-4-pyridinyl)methyl]-3-(2,4,4-trimethylcyclohexyl)urea is sourced from PubChem (CID 168892618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).