1-(2-cyanoethyl)-3-[2-(4-methoxyphenyl)ethyl]urea

C13H17N3O2 — CID 108902041

IUPAC1-(2-cyanoethyl)-3-[2-(4-methoxyphenyl)ethyl]urea
SMILESCOc1ccc(CCNC(=O)NCCC#N)cc1
InChIInChI=1S/C13H17N3O2/c1-18-12-5-3-11(4-6-12)7-10-16-13(17)15-9-2-8-14/h3-6H,2,7,9-10H2,1H3,(H2,15,16,17)
InChIKeyJFACWOUDMQFCTI-UHFFFAOYSA-N
MW247.30 g/mol
LogP1.45
Rot. Bonds6

About 1-(2-cyanoethyl)-3-[2-(4-methoxyphenyl)ethyl]urea

1-(2-cyanoethyl)-3-[2-(4-methoxyphenyl)ethyl]urea (PubChem CID 108902041) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 1-(2-cyanoethyl)-3-[2-(4-methoxyphenyl)ethyl]urea.

Molecular Properties

Compound Name1-(2-cyanoethyl)-3-[2-(4-methoxyphenyl)ethyl]urea
PubChem CID108902041
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name1-(2-cyanoethyl)-3-[2-(4-methoxyphenyl)ethyl]urea
SMILESCOc1ccc(CCNC(=O)NCCC#N)cc1
InChIInChI=1S/C13H17N3O2/c1-18-12-5-3-11(4-6-12)7-10-16-13(17)15-9-2-8-14/h3-6H,2,7,9-10H2,1H3,(H2,15,16,17)
InChIKeyJFACWOUDMQFCTI-UHFFFAOYSA-N
XLogP1.45
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.45
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

3-[2-(4-methoxyphenyl)ethylamino]propanenitrile
CID 43082695
1-[(1-hydroxycyclohexyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]urea
CID 110936434
2-cyano-N-[2-[4-(4-methoxyphenoxy)phenyl]ethyl]acetamide
CID 22684691
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]urea
CID 51290944
1-[2-(4-methoxyphenyl)ethyl]-3-octadecylurea
CID 139817703
1-[2-(4-methoxyphenyl)ethyl]-3-prop-1-en-2-ylurea
CID 108910187
1-[2-(4-methoxyphenyl)ethyl]-3-[2-(4-methylphenoxy)ethyl]urea
CID 112970038
2-[2-(4-methoxyphenyl)ethylamino]acetonitrile
CID 28574147
1-(2-cyanoethyl)-3-[(4-methoxyphenyl)methyl]thiourea
CID 8678641
1-[2-(4-methoxyphenyl)ethyl]-3-[(3-methoxyphenyl)methyl]urea
CID 51290894
1-[2-(3-bromophenyl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]urea
CID 108901593
1-[3-(diethylamino)propyl]-3-[2-(4-methoxyphenyl)ethyl]urea
CID 108901941

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyanoethyl)-3-[2-(4-methoxyphenyl)ethyl]urea?
The IUPAC name of 1-(2-cyanoethyl)-3-[2-(4-methoxyphenyl)ethyl]urea (CID 108902041) is 1-(2-cyanoethyl)-3-[2-(4-methoxyphenyl)ethyl]urea.
What is the SMILES notation for 1-(2-cyanoethyl)-3-[2-(4-methoxyphenyl)ethyl]urea?
The canonical SMILES for 1-(2-cyanoethyl)-3-[2-(4-methoxyphenyl)ethyl]urea is COc1ccc(CCNC(=O)NCCC#N)cc1.
What is the InChIKey of 1-(2-cyanoethyl)-3-[2-(4-methoxyphenyl)ethyl]urea?
The InChIKey is JFACWOUDMQFCTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-18-12-5-3-11(4-6-12)7-10-16-13(17)15-9-2-8-14/h3-6H,2,7,9-10H2,1H3,(H2,15,16,17).
What are the key properties of 1-(2-cyanoethyl)-3-[2-(4-methoxyphenyl)ethyl]urea?
1-(2-cyanoethyl)-3-[2-(4-methoxyphenyl)ethyl]urea has a molecular weight of 247.30 g/mol, XLogP of 1.45, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyanoethyl)-3-[2-(4-methoxyphenyl)ethyl]urea is sourced from PubChem (CID 108902041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).