1-(3-cyanopentan-3-yl)-3-(4-methylphenyl)urea

C14H19N3O — CID 61122433

IUPAC1-(3-cyanopentan-3-yl)-3-(4-methylphenyl)urea
SMILESCCC(C#N)(CC)NC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C14H19N3O/c1-4-14(5-2,10-15)17-13(18)16-12-8-6-11(3)7-9-12/h6-9H,4-5H2,1-3H3,(H2,16,17,18)
InChIKeyGIWPCHQFILRZGG-UHFFFAOYSA-N
MW245.33 g/mol
LogP3.20
Rot. Bonds4

About 1-(3-cyanopentan-3-yl)-3-(4-methylphenyl)urea

1-(3-cyanopentan-3-yl)-3-(4-methylphenyl)urea (PubChem CID 61122433) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is 1-(3-cyanopentan-3-yl)-3-(4-methylphenyl)urea.

Molecular Properties

Compound Name1-(3-cyanopentan-3-yl)-3-(4-methylphenyl)urea
PubChem CID61122433
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name1-(3-cyanopentan-3-yl)-3-(4-methylphenyl)urea
SMILESCCC(C#N)(CC)NC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C14H19N3O/c1-4-14(5-2,10-15)17-13(18)16-12-8-6-11(3)7-9-12/h6-9H,4-5H2,1-3H3,(H2,16,17,18)
InChIKeyGIWPCHQFILRZGG-UHFFFAOYSA-N
XLogP3.20
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(3-cyanopentan-3-yl)-3-(4-methylphenyl)propanamide
CID 62503279
1-(3-ethylpent-1-yn-3-yl)-3-(4-methoxyphenyl)urea
CID 971215
1-(4-methylphenyl)-3-[(4-methylphenyl)carbamoylamino]urea
CID 54178073
1-(3-hydroxy-2-methylbutan-2-yl)-3-(4-methylphenyl)urea
CID 113342009
1-[4-(2-cyanopropan-2-yl)phenyl]-3-(2-phenylbutan-2-yl)urea
CID 86899617
1-[(2R)-2-hydroxy-2-methylbutyl]-3-(4-methylphenyl)urea
CID 94799282
2-(4-methylanilino)-2-propylpentanenitrile
CID 54886231
1-(methoxymethyl)-3-(4-methylphenyl)urea
CID 110675978
1-[4-(hydroxymethyl)phenyl]-3-(4-methylphenyl)urea
CID 64794146
N-cyano-N'-(4-methylphenyl)oxamide
CID 79195305
(2R)-3-methoxy-2-methyl-2-[(4-methylphenyl)carbamoylamino]propanoic acid
CID 100730155
2-(3-ethylpentan-3-ylamino)-N-(4-methylphenyl)acetamide
CID 65039600

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyanopentan-3-yl)-3-(4-methylphenyl)urea?
The IUPAC name of 1-(3-cyanopentan-3-yl)-3-(4-methylphenyl)urea (CID 61122433) is 1-(3-cyanopentan-3-yl)-3-(4-methylphenyl)urea.
What is the SMILES notation for 1-(3-cyanopentan-3-yl)-3-(4-methylphenyl)urea?
The canonical SMILES for 1-(3-cyanopentan-3-yl)-3-(4-methylphenyl)urea is CCC(C#N)(CC)NC(=O)Nc1ccc(C)cc1.
What is the InChIKey of 1-(3-cyanopentan-3-yl)-3-(4-methylphenyl)urea?
The InChIKey is GIWPCHQFILRZGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O/c1-4-14(5-2,10-15)17-13(18)16-12-8-6-11(3)7-9-12/h6-9H,4-5H2,1-3H3,(H2,16,17,18).
What are the key properties of 1-(3-cyanopentan-3-yl)-3-(4-methylphenyl)urea?
1-(3-cyanopentan-3-yl)-3-(4-methylphenyl)urea has a molecular weight of 245.33 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyanopentan-3-yl)-3-(4-methylphenyl)urea is sourced from PubChem (CID 61122433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).