1-butan-2-yl-3-[(3-cyanophenyl)methyl]urea

C13H17N3O — CID 47216352

IUPAC1-butan-2-yl-3-[(3-cyanophenyl)methyl]urea
SMILESCCC(C)NC(=O)NCc1cccc(C#N)c1
InChIInChI=1S/C13H17N3O/c1-3-10(2)16-13(17)15-9-12-6-4-5-11(7-12)8-14/h4-7,10H,3,9H2,1-2H3,(H2,15,16,17)
InChIKeyAEKUHIAUUPBWAP-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.16
Rot. Bonds4

About 1-butan-2-yl-3-[(3-cyanophenyl)methyl]urea

1-butan-2-yl-3-[(3-cyanophenyl)methyl]urea (PubChem CID 47216352) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 1-butan-2-yl-3-[(3-cyanophenyl)methyl]urea.

Molecular Properties

Compound Name1-butan-2-yl-3-[(3-cyanophenyl)methyl]urea
PubChem CID47216352
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name1-butan-2-yl-3-[(3-cyanophenyl)methyl]urea
SMILESCCC(C)NC(=O)NCc1cccc(C#N)c1
InChIInChI=1S/C13H17N3O/c1-3-10(2)16-13(17)15-9-12-6-4-5-11(7-12)8-14/h4-7,10H,3,9H2,1-2H3,(H2,15,16,17)
InChIKeyAEKUHIAUUPBWAP-UHFFFAOYSA-N
XLogP2.16
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3-cyanophenyl)methyl]-3-propan-2-ylurea
CID 47186523
(2R)-2-[(3-cyanophenyl)methylcarbamoylamino]-3-methylbutanoic acid
CID 79010002
1-[(3-cyanophenyl)methyl]-3-(2-hydroxy-3-methylpentyl)urea
CID 111338023
1-butan-2-yl-3-(3-cyanophenyl)urea
CID 42928067
1-benzyl-3-butan-2-ylurea
CID 10512480
N-[(3-cyanophenyl)methyl]-2-sulfanylpropanamide
CID 107028199
2-[(3-cyanophenyl)methylcarbamoylamino]-3-hydroxypropanoic acid
CID 55062272
N-[(3-cyanophenyl)methyl]butanamide
CID 47161651
N-[(2R)-butan-2-yl]-2-[(3-cyanophenyl)methylsulfanyl]acetamide
CID 8964705
2-[(3-cyanophenyl)methylcarbamoylamino]acetic acid
CID 16795379
N-butan-2-yl-2-[(3-cyanophenyl)methylsulfonyl]acetamide
CID 82177626
2-cyano-N-[(3-cyanophenyl)methyl]-3-methylbutanamide
CID 62312798

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-[(3-cyanophenyl)methyl]urea?
The IUPAC name of 1-butan-2-yl-3-[(3-cyanophenyl)methyl]urea (CID 47216352) is 1-butan-2-yl-3-[(3-cyanophenyl)methyl]urea.
What is the SMILES notation for 1-butan-2-yl-3-[(3-cyanophenyl)methyl]urea?
The canonical SMILES for 1-butan-2-yl-3-[(3-cyanophenyl)methyl]urea is CCC(C)NC(=O)NCc1cccc(C#N)c1.
What is the InChIKey of 1-butan-2-yl-3-[(3-cyanophenyl)methyl]urea?
The InChIKey is AEKUHIAUUPBWAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-3-10(2)16-13(17)15-9-12-6-4-5-11(7-12)8-14/h4-7,10H,3,9H2,1-2H3,(H2,15,16,17).
What are the key properties of 1-butan-2-yl-3-[(3-cyanophenyl)methyl]urea?
1-butan-2-yl-3-[(3-cyanophenyl)methyl]urea has a molecular weight of 231.30 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-[(3-cyanophenyl)methyl]urea is sourced from PubChem (CID 47216352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).