1-(3-cyanophenyl)-3-(4-oxopentyl)urea

C13H15N3O2 — CID 58032873

IUPAC1-(3-cyanophenyl)-3-(4-oxopentyl)urea
SMILESCC(=O)CCCNC(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C13H15N3O2/c1-10(17)4-3-7-15-13(18)16-12-6-2-5-11(8-12)9-14/h2,5-6,8H,3-4,7H2,1H3,(H2,15,16,18)
InChIKeyKRACJUXRRFIMBK-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.05
Rot. Bonds5

About 1-(3-cyanophenyl)-3-(4-oxopentyl)urea

1-(3-cyanophenyl)-3-(4-oxopentyl)urea (PubChem CID 58032873) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 1-(3-cyanophenyl)-3-(4-oxopentyl)urea.

Molecular Properties

Compound Name1-(3-cyanophenyl)-3-(4-oxopentyl)urea
PubChem CID58032873
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name1-(3-cyanophenyl)-3-(4-oxopentyl)urea
SMILESCC(=O)CCCNC(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C13H15N3O2/c1-10(17)4-3-7-15-13(18)16-12-6-2-5-11(8-12)9-14/h2,5-6,8H,3-4,7H2,1H3,(H2,15,16,18)
InChIKeyKRACJUXRRFIMBK-UHFFFAOYSA-N
XLogP2.05
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-cyanophenyl)-3-(3-hydroxypropyl)urea
CID 43428235
1-(2-chloroethyl)-3-(3-cyanophenyl)urea
CID 11736224
1-(4-cyanophenyl)-3-(4-oxopentyl)urea
CID 58032855
1-(3-cyanophenyl)-3-[3-[(3-cyanophenyl)carbamoylamino]phenyl]urea
CID 11101346
1-(3-cyanophenyl)-3-[2-[methyl(propan-2-yl)amino]ethyl]urea
CID 51107741
N-[3-[(3-ethynylphenyl)carbamoylamino]propyl]acetamide
CID 47033358
1-(3-cyanophenyl)-3-[3-(1H-1,2,4-triazol-5-yl)propyl]urea
CID 64531848
1-(3-cyanophenyl)-3-[2-(2,4,5-trimethoxyphenyl)ethyl]urea
CID 113217348
1-(3-cyanophenyl)-3-(cyclopropylmethyl)urea
CID 47195799
3-(tert-butylamino)-N-(3-cyanophenyl)propanamide
CID 60716477
N-[3-[3-[(4-cyanophenyl)carbamoylamino]propoxy]phenyl]acetamide
CID 74229032
1-(3-cyanophenyl)-3-[2-(4-propan-2-ylphenoxy)ethyl]urea
CID 112972654

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyanophenyl)-3-(4-oxopentyl)urea?
The IUPAC name of 1-(3-cyanophenyl)-3-(4-oxopentyl)urea (CID 58032873) is 1-(3-cyanophenyl)-3-(4-oxopentyl)urea.
What is the SMILES notation for 1-(3-cyanophenyl)-3-(4-oxopentyl)urea?
The canonical SMILES for 1-(3-cyanophenyl)-3-(4-oxopentyl)urea is CC(=O)CCCNC(=O)Nc1cccc(C#N)c1.
What is the InChIKey of 1-(3-cyanophenyl)-3-(4-oxopentyl)urea?
The InChIKey is KRACJUXRRFIMBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-10(17)4-3-7-15-13(18)16-12-6-2-5-11(8-12)9-14/h2,5-6,8H,3-4,7H2,1H3,(H2,15,16,18).
What are the key properties of 1-(3-cyanophenyl)-3-(4-oxopentyl)urea?
1-(3-cyanophenyl)-3-(4-oxopentyl)urea has a molecular weight of 245.28 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyanophenyl)-3-(4-oxopentyl)urea is sourced from PubChem (CID 58032873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).