1-(3-cyanopropyl)-3-(2-methoxyphenyl)urea

C12H15N3O2 — CID 62666828

IUPAC1-(3-cyanopropyl)-3-(2-methoxyphenyl)urea
SMILESCOc1ccccc1NC(=O)NCCCC#N
InChIInChI=1S/C12H15N3O2/c1-17-11-7-3-2-6-10(11)15-12(16)14-9-5-4-8-13/h2-3,6-7H,4-5,9H2,1H3,(H2,14,15,16)
InChIKeyHRXGULMANSLFOV-UHFFFAOYSA-N
MW233.27 g/mol
LogP2.12
Rot. Bonds5

About 1-(3-cyanopropyl)-3-(2-methoxyphenyl)urea

1-(3-cyanopropyl)-3-(2-methoxyphenyl)urea (PubChem CID 62666828) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is 1-(3-cyanopropyl)-3-(2-methoxyphenyl)urea.

Molecular Properties

Compound Name1-(3-cyanopropyl)-3-(2-methoxyphenyl)urea
PubChem CID62666828
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Name1-(3-cyanopropyl)-3-(2-methoxyphenyl)urea
SMILESCOc1ccccc1NC(=O)NCCCC#N
InChIInChI=1S/C12H15N3O2/c1-17-11-7-3-2-6-10(11)15-12(16)14-9-5-4-8-13/h2-3,6-7H,4-5,9H2,1H3,(H2,14,15,16)
InChIKeyHRXGULMANSLFOV-UHFFFAOYSA-N
XLogP2.12
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.12
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-aminopropyl)-3-(2-methoxyphenyl)urea
CID 62267554
1-(5-amino-4-methylpentyl)-3-(2-methoxyphenyl)urea
CID 106153836
1-(2-methoxyphenyl)-3-[3-(2-methylphenoxy)propyl]urea
CID 108883704
N-(3-cyanopropyl)-2,6-dimethoxybenzamide
CID 62666063
1-[3-(2-ethoxyphenyl)propyl]-3-(2-methoxyphenyl)urea
CID 100747319
1-[2-(2-methoxyphenoxy)ethyl]-3-(2-methoxyphenyl)urea
CID 17171255
N-(4-cyanobutyl)-2-(2-methoxyphenyl)acetamide
CID 63284741
1-(2-methoxyphenyl)-3-[3-(4-methylphenoxy)propyl]urea
CID 108881211
3-cyano-N-(2-methoxyphenyl)-2-methylpropanamide
CID 82114035
1-(3-hydroxy-4,4-dimethylpentyl)-3-(2-methoxyphenyl)urea
CID 90523642
1-(2-azidoethyl)-3-(2-methoxyphenyl)urea
CID 61342696
1-(2-methoxyphenyl)-3-[3-(3-methylphenyl)propyl]urea
CID 84518898

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyanopropyl)-3-(2-methoxyphenyl)urea?
The IUPAC name of 1-(3-cyanopropyl)-3-(2-methoxyphenyl)urea (CID 62666828) is 1-(3-cyanopropyl)-3-(2-methoxyphenyl)urea.
What is the SMILES notation for 1-(3-cyanopropyl)-3-(2-methoxyphenyl)urea?
The canonical SMILES for 1-(3-cyanopropyl)-3-(2-methoxyphenyl)urea is COc1ccccc1NC(=O)NCCCC#N.
What is the InChIKey of 1-(3-cyanopropyl)-3-(2-methoxyphenyl)urea?
The InChIKey is HRXGULMANSLFOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2/c1-17-11-7-3-2-6-10(11)15-12(16)14-9-5-4-8-13/h2-3,6-7H,4-5,9H2,1H3,(H2,14,15,16).
What are the key properties of 1-(3-cyanopropyl)-3-(2-methoxyphenyl)urea?
1-(3-cyanopropyl)-3-(2-methoxyphenyl)urea has a molecular weight of 233.27 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyanopropyl)-3-(2-methoxyphenyl)urea is sourced from PubChem (CID 62666828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).