3-benzyl-1-(1-cyanopropan-2-yl)-1-methylurea

C13H17N3O — CID 103746494

IUPAC3-benzyl-1-(1-cyanopropan-2-yl)-1-methylurea
SMILESCC(CC#N)N(C)C(=O)NCc1ccccc1
InChIInChI=1S/C13H17N3O/c1-11(8-9-14)16(2)13(17)15-10-12-6-4-3-5-7-12/h3-7,11H,8,10H2,1-2H3,(H,15,17)
InChIKeyHAHTZPSTTMAXPG-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.13
Rot. Bonds4

About 3-benzyl-1-(1-cyanopropan-2-yl)-1-methylurea

3-benzyl-1-(1-cyanopropan-2-yl)-1-methylurea (PubChem CID 103746494) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 3-benzyl-1-(1-cyanopropan-2-yl)-1-methylurea.

Molecular Properties

Compound Name3-benzyl-1-(1-cyanopropan-2-yl)-1-methylurea
PubChem CID103746494
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name3-benzyl-1-(1-cyanopropan-2-yl)-1-methylurea
SMILESCC(CC#N)N(C)C(=O)NCc1ccccc1
InChIInChI=1S/C13H17N3O/c1-11(8-9-14)16(2)13(17)15-10-12-6-4-3-5-7-12/h3-7,11H,8,10H2,1-2H3,(H,15,17)
InChIKeyHAHTZPSTTMAXPG-UHFFFAOYSA-N
XLogP2.13
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-[[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]methyl]pyridine-2-carboxylic acid
CID 81095741
1-(1-cyanopropan-2-yl)-1-methyl-3-phenylurea
CID 63225008
1-(1-cyanopropan-2-yl)-1-methyl-3-(4-phenylmethoxyphenyl)urea
CID 71857269
1-(1-cyanopropan-2-yl)-1-methyl-3-propylurea
CID 63224450
2-[3-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]phenyl]acetic acid
CID 65349900
3-benzyl-1-hydroxy-1-methylurea
CID 22900753
N-(1-cyanopropan-2-yl)-2-hydroxy-N-methyl-2-phenylacetamide
CID 103687130
phenyl N-(1-cyanopropan-2-yl)-N-methylcarbamate
CID 63225006
4-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]butanoic acid
CID 63228312
3-[2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]phenyl]propanoic acid
CID 107274078
3-benzyl-1-[2-[benzylcarbamoyl(methyl)amino]ethyl]-1-methylurea
CID 44533095
(2S)-4-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-2-hydroxybutanoic acid
CID 107839895

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-(1-cyanopropan-2-yl)-1-methylurea?
The IUPAC name of 3-benzyl-1-(1-cyanopropan-2-yl)-1-methylurea (CID 103746494) is 3-benzyl-1-(1-cyanopropan-2-yl)-1-methylurea.
What is the SMILES notation for 3-benzyl-1-(1-cyanopropan-2-yl)-1-methylurea?
The canonical SMILES for 3-benzyl-1-(1-cyanopropan-2-yl)-1-methylurea is CC(CC#N)N(C)C(=O)NCc1ccccc1.
What is the InChIKey of 3-benzyl-1-(1-cyanopropan-2-yl)-1-methylurea?
The InChIKey is HAHTZPSTTMAXPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-11(8-9-14)16(2)13(17)15-10-12-6-4-3-5-7-12/h3-7,11H,8,10H2,1-2H3,(H,15,17).
What are the key properties of 3-benzyl-1-(1-cyanopropan-2-yl)-1-methylurea?
3-benzyl-1-(1-cyanopropan-2-yl)-1-methylurea has a molecular weight of 231.30 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-(1-cyanopropan-2-yl)-1-methylurea is sourced from PubChem (CID 103746494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).