1-(cyanomethyl)-1-methyl-3-(2-phenylcyclopropyl)urea

C13H15N3O — CID 3689046

IUPAC1-(cyanomethyl)-1-methyl-3-(2-phenylcyclopropyl)urea
SMILESCN(CC#N)C(=O)NC1CC1c1ccccc1
InChIInChI=1S/C13H15N3O/c1-16(8-7-14)13(17)15-12-9-11(12)10-5-3-2-4-6-10/h2-6,11-12H,8-9H2,1H3,(H,15,17)
InChIKeyRRGHSPJIUVKHPT-UHFFFAOYSA-N
MW229.28 g/mol
LogP1.71
Rot. Bonds3

About 1-(cyanomethyl)-1-methyl-3-(2-phenylcyclopropyl)urea

1-(cyanomethyl)-1-methyl-3-(2-phenylcyclopropyl)urea (PubChem CID 3689046) has the molecular formula C13H15N3O and a molecular weight of 229.28 g/mol. Its IUPAC name is 1-(cyanomethyl)-1-methyl-3-(2-phenylcyclopropyl)urea.

Molecular Properties

Compound Name1-(cyanomethyl)-1-methyl-3-(2-phenylcyclopropyl)urea
PubChem CID3689046
Molecular FormulaC13H15N3O
Molecular Weight229.28 g/mol
Exact Mass229.12
IUPAC Name1-(cyanomethyl)-1-methyl-3-(2-phenylcyclopropyl)urea
SMILESCN(CC#N)C(=O)NC1CC1c1ccccc1
InChIInChI=1S/C13H15N3O/c1-16(8-7-14)13(17)15-12-9-11(12)10-5-3-2-4-6-10/h2-6,11-12H,8-9H2,1H3,(H,15,17)
InChIKeyRRGHSPJIUVKHPT-UHFFFAOYSA-N
XLogP1.71
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R,2R)-2-phenylcyclopropyl]acetamide
CID 6954168
1-cyclohexyl-1-ethyl-3-[(1S,2S)-2-phenylcyclopropyl]urea
CID 97028256
1-cyclopropyl-1-(2-hydroxyethyl)-3-(2-phenylcyclopropyl)urea
CID 71937230
3-[[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]carbamoyl-methylamino]propanoic acid
CID 122012276
3-[ethyl-[(2-phenylcyclopropyl)carbamoyl]amino]butanoic acid
CID 62826816
N-[(1S,2R)-2-phenylcyclopropyl]benzamide
CID 7350127
methyl 2-oxo-2-[(2-phenylcyclopropyl)amino]acetate
CID 112617050
3-[[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122012885
2-methyl-3-oxo-3-[(2-phenylcyclopropyl)amino]propanoic acid
CID 114898248
2,3-dimethyl-N-[(1S,2R)-2-phenylcyclopropyl]butanamide
CID 118334207
(2S)-2-amino-N-(2-phenylcyclopropyl)propanamide
CID 78977151
2-(aminomethyl)-2-methyl-N-(2-phenylcyclopropyl)butanamide
CID 114290562

Frequently Asked Questions

What is the IUPAC name of 1-(cyanomethyl)-1-methyl-3-(2-phenylcyclopropyl)urea?
The IUPAC name of 1-(cyanomethyl)-1-methyl-3-(2-phenylcyclopropyl)urea (CID 3689046) is 1-(cyanomethyl)-1-methyl-3-(2-phenylcyclopropyl)urea.
What is the SMILES notation for 1-(cyanomethyl)-1-methyl-3-(2-phenylcyclopropyl)urea?
The canonical SMILES for 1-(cyanomethyl)-1-methyl-3-(2-phenylcyclopropyl)urea is CN(CC#N)C(=O)NC1CC1c1ccccc1.
What is the InChIKey of 1-(cyanomethyl)-1-methyl-3-(2-phenylcyclopropyl)urea?
The InChIKey is RRGHSPJIUVKHPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O/c1-16(8-7-14)13(17)15-12-9-11(12)10-5-3-2-4-6-10/h2-6,11-12H,8-9H2,1H3,(H,15,17).
What are the key properties of 1-(cyanomethyl)-1-methyl-3-(2-phenylcyclopropyl)urea?
1-(cyanomethyl)-1-methyl-3-(2-phenylcyclopropyl)urea has a molecular weight of 229.28 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyanomethyl)-1-methyl-3-(2-phenylcyclopropyl)urea is sourced from PubChem (CID 3689046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).