1-[(3-cyanophenyl)methyl]-3-[(1R,2R)-2-methoxycyclohexyl]-1-prop-2-enylurea

C19H25N3O2 — CID 96565805

IUPAC1-[(3-cyanophenyl)methyl]-3-[(1R,2R)-2-methoxycyclohexyl]-1-prop-2-enylurea
SMILESC=CCN(Cc1cccc(C#N)c1)C(=O)N[C@@H]1CCCC[C@H]1OC
InChIInChI=1S/C19H25N3O2/c1-3-11-22(14-16-8-6-7-15(12-16)13-20)19(23)21-17-9-4-5-10-18(17)24-2/h3,6-8,12,17-18H,1,4-5,9-11,14H2,2H3,(H,21,23)/t17-,18-/m1/s1
InChIKeyAQDIVDZXLJVOIV-QZTJIDSGSA-N
MW327.43 g/mol
LogP3.21
Rot. Bonds6

About 1-[(3-cyanophenyl)methyl]-3-[(1R,2R)-2-methoxycyclohexyl]-1-prop-2-enylurea

1-[(3-cyanophenyl)methyl]-3-[(1R,2R)-2-methoxycyclohexyl]-1-prop-2-enylurea (PubChem CID 96565805) has the molecular formula C19H25N3O2 and a molecular weight of 327.43 g/mol. Its IUPAC name is 1-[(3-cyanophenyl)methyl]-3-[(1R,2R)-2-methoxycyclohexyl]-1-prop-2-enylurea.

Molecular Properties

Compound Name1-[(3-cyanophenyl)methyl]-3-[(1R,2R)-2-methoxycyclohexyl]-1-prop-2-enylurea
PubChem CID96565805
Molecular FormulaC19H25N3O2
Molecular Weight327.43 g/mol
Exact Mass327.19
IUPAC Name1-[(3-cyanophenyl)methyl]-3-[(1R,2R)-2-methoxycyclohexyl]-1-prop-2-enylurea
SMILESC=CCN(Cc1cccc(C#N)c1)C(=O)N[C@@H]1CCCC[C@H]1OC
InChIInChI=1S/C19H25N3O2/c1-3-11-22(14-16-8-6-7-15(12-16)13-20)19(23)21-17-9-4-5-10-18(17)24-2/h3,6-8,12,17-18H,1,4-5,9-11,14H2,2H3,(H,21,23)/t17-,18-/m1/s1
InChIKeyAQDIVDZXLJVOIV-QZTJIDSGSA-N
XLogP3.21
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[(3-cyanophenyl)methyl-prop-2-enylcarbamoyl]amino]cyclohexane-1-carboxylic acid
CID 122024960
1-[(3-cyanophenyl)methyl]-3-(2-methoxyethyl)-1-prop-2-enylurea
CID 47471765
3-cyano-N-(2-methoxycyclopentyl)benzamide
CID 62088957
1-[(3-cyanophenyl)methyl]-3-(2,3-dihydro-1H-inden-5-ylmethyl)-1-prop-2-enylurea
CID 86864386
4-[[(3-cyanophenyl)methyl-prop-2-enylcarbamoyl]amino]butanoic acid
CID 122021400
1-[(3-cyanophenyl)methyl]-3-[2-(dimethylamino)pyrimidin-5-yl]-1-prop-2-enylurea
CID 84589469
benzyl 4-[(3-cyanophenyl)methyl-prop-2-enylcarbamoyl]piperidine-1-carboxylate
CID 60599748
N-[(3-cyanophenyl)methyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-prop-2-enylcyclopropane-1-carboxamide
CID 60600199
methyl 2-[(3-cyanophenyl)methyl-methylamino]-2-oxoacetate
CID 112617191
3-[[2-(methylamino)cyclohexyl]oxymethyl]benzonitrile
CID 102633171
4-(1-cyanocyclopropyl)-N-[(3-cyanophenyl)methyl]-N-prop-2-enylbenzamide
CID 122135391
3-[(3-cyanophenyl)methyl]-1-(2-hydroxyethyl)-1-prop-2-enylurea
CID 111424158

Frequently Asked Questions

What is the IUPAC name of 1-[(3-cyanophenyl)methyl]-3-[(1R,2R)-2-methoxycyclohexyl]-1-prop-2-enylurea?
The IUPAC name of 1-[(3-cyanophenyl)methyl]-3-[(1R,2R)-2-methoxycyclohexyl]-1-prop-2-enylurea (CID 96565805) is 1-[(3-cyanophenyl)methyl]-3-[(1R,2R)-2-methoxycyclohexyl]-1-prop-2-enylurea.
What is the SMILES notation for 1-[(3-cyanophenyl)methyl]-3-[(1R,2R)-2-methoxycyclohexyl]-1-prop-2-enylurea?
The canonical SMILES for 1-[(3-cyanophenyl)methyl]-3-[(1R,2R)-2-methoxycyclohexyl]-1-prop-2-enylurea is C=CCN(Cc1cccc(C#N)c1)C(=O)N[C@@H]1CCCC[C@H]1OC.
What is the InChIKey of 1-[(3-cyanophenyl)methyl]-3-[(1R,2R)-2-methoxycyclohexyl]-1-prop-2-enylurea?
The InChIKey is AQDIVDZXLJVOIV-QZTJIDSGSA-N. The full InChI is InChI=1S/C19H25N3O2/c1-3-11-22(14-16-8-6-7-15(12-16)13-20)19(23)21-17-9-4-5-10-18(17)24-2/h3,6-8,12,17-18H,1,4-5,9-11,14H2,2H3,(H,21,23)/t17-,18-/m1/s1.
What are the key properties of 1-[(3-cyanophenyl)methyl]-3-[(1R,2R)-2-methoxycyclohexyl]-1-prop-2-enylurea?
1-[(3-cyanophenyl)methyl]-3-[(1R,2R)-2-methoxycyclohexyl]-1-prop-2-enylurea has a molecular weight of 327.43 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-cyanophenyl)methyl]-3-[(1R,2R)-2-methoxycyclohexyl]-1-prop-2-enylurea is sourced from PubChem (CID 96565805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).