1-[4-(cyanomethyl)phenyl]-3-(2-ethoxyphenyl)urea

C17H17N3O2 — CID 2812209

IUPAC1-[4-(cyanomethyl)phenyl]-3-(2-ethoxyphenyl)urea
SMILESCCOc1ccccc1NC(=O)Nc1ccc(CC#N)cc1
InChIInChI=1S/C17H17N3O2/c1-2-22-16-6-4-3-5-15(16)20-17(21)19-14-9-7-13(8-10-14)11-12-18/h3-10H,2,11H2,1H3,(H2,19,20,21)
InChIKeyPKVLZGUUODHSSR-UHFFFAOYSA-N
MW295.34 g/mol
LogP3.80
Rot. Bonds5

About 1-[4-(cyanomethyl)phenyl]-3-(2-ethoxyphenyl)urea

1-[4-(cyanomethyl)phenyl]-3-(2-ethoxyphenyl)urea (PubChem CID 2812209) has the molecular formula C17H17N3O2 and a molecular weight of 295.34 g/mol. Its IUPAC name is 1-[4-(cyanomethyl)phenyl]-3-(2-ethoxyphenyl)urea.

Molecular Properties

Compound Name1-[4-(cyanomethyl)phenyl]-3-(2-ethoxyphenyl)urea
PubChem CID2812209
Molecular FormulaC17H17N3O2
Molecular Weight295.34 g/mol
Exact Mass295.13
IUPAC Name1-[4-(cyanomethyl)phenyl]-3-(2-ethoxyphenyl)urea
SMILESCCOc1ccccc1NC(=O)Nc1ccc(CC#N)cc1
InChIInChI=1S/C17H17N3O2/c1-2-22-16-6-4-3-5-15(16)20-17(21)19-14-9-7-13(8-10-14)11-12-18/h3-10H,2,11H2,1H3,(H2,19,20,21)
InChIKeyPKVLZGUUODHSSR-UHFFFAOYSA-N
XLogP3.80
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 90303
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CID 5123423
N-(2-methoxyphenyl)-N'-(2-phenylethyl)urea
CID 853786
1-Benzyl-3-(2-ethoxy-phenyl)-thiourea
CID 698382
N-[2-(Benzyloxy)phenyl]acetamide
CID 4683060
N-(4-methylphenyl)-2-phenoxyacetamide
CID 689977
1,1-Dibenzyl-3-(2-methoxyphenyl)urea
CID 3595656
N1-(4-Dodecylphenyl)-N2-(2-ethoxyphenyl)ethanediamide
CID 20647578
N-(4-Isopropyl-phenyl)-2-phenoxy-acetamide
CID 690069
N-(4-ethoxybenzyl)-N'-phenylurea
CID 757706
1-(2-Ethoxyphenyl)-3-[2-(4-fluorophenyl)ethyl]thiourea
CID 971614

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyanomethyl)phenyl]-3-(2-ethoxyphenyl)urea?
The IUPAC name of 1-[4-(cyanomethyl)phenyl]-3-(2-ethoxyphenyl)urea (CID 2812209) is 1-[4-(cyanomethyl)phenyl]-3-(2-ethoxyphenyl)urea.
What is the SMILES notation for 1-[4-(cyanomethyl)phenyl]-3-(2-ethoxyphenyl)urea?
The canonical SMILES for 1-[4-(cyanomethyl)phenyl]-3-(2-ethoxyphenyl)urea is CCOc1ccccc1NC(=O)Nc1ccc(CC#N)cc1.
What is the InChIKey of 1-[4-(cyanomethyl)phenyl]-3-(2-ethoxyphenyl)urea?
The InChIKey is PKVLZGUUODHSSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2/c1-2-22-16-6-4-3-5-15(16)20-17(21)19-14-9-7-13(8-10-14)11-12-18/h3-10H,2,11H2,1H3,(H2,19,20,21).
What are the key properties of 1-[4-(cyanomethyl)phenyl]-3-(2-ethoxyphenyl)urea?
1-[4-(cyanomethyl)phenyl]-3-(2-ethoxyphenyl)urea has a molecular weight of 295.34 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyanomethyl)phenyl]-3-(2-ethoxyphenyl)urea is sourced from PubChem (CID 2812209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).