1-(1-benzofuran-2-ylmethyl)-3-(4-cyanophenyl)-1-cyclopentylurea

C22H21N3O2 — CID 151729622

IUPAC1-(1-benzofuran-2-ylmethyl)-3-(4-cyanophenyl)-1-cyclopentylurea
SMILESN#Cc1ccc(NC(=O)N(Cc2cc3ccccc3o2)C2CCCC2)cc1
InChIInChI=1S/C22H21N3O2/c23-14-16-9-11-18(12-10-16)24-22(26)25(19-6-2-3-7-19)15-20-13-17-5-1-4-8-21(17)27-20/h1,4-5,8-13,19H,2-3,6-7,15H2,(H,24,26)
InChIKeyRKHHDCDQVPDOCS-UHFFFAOYSA-N
MW359.43 g/mol
LogP5.28
Rot. Bonds4

About 1-(1-benzofuran-2-ylmethyl)-3-(4-cyanophenyl)-1-cyclopentylurea

1-(1-benzofuran-2-ylmethyl)-3-(4-cyanophenyl)-1-cyclopentylurea (PubChem CID 151729622) has the molecular formula C22H21N3O2 and a molecular weight of 359.43 g/mol. Its IUPAC name is 1-(1-benzofuran-2-ylmethyl)-3-(4-cyanophenyl)-1-cyclopentylurea.

Molecular Properties

Compound Name1-(1-benzofuran-2-ylmethyl)-3-(4-cyanophenyl)-1-cyclopentylurea
PubChem CID151729622
Molecular FormulaC22H21N3O2
Molecular Weight359.43 g/mol
Exact Mass359.16
IUPAC Name1-(1-benzofuran-2-ylmethyl)-3-(4-cyanophenyl)-1-cyclopentylurea
SMILESN#Cc1ccc(NC(=O)N(Cc2cc3ccccc3o2)C2CCCC2)cc1
InChIInChI=1S/C22H21N3O2/c23-14-16-9-11-18(12-10-16)24-22(26)25(19-6-2-3-7-19)15-20-13-17-5-1-4-8-21(17)27-20/h1,4-5,8-13,19H,2-3,6-7,15H2,(H,24,26)
InChIKeyRKHHDCDQVPDOCS-UHFFFAOYSA-N
XLogP5.28
TPSA69.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.43
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-cyanophenyl)-1-(3-methoxycyclobutyl)-1-[(5-methylfuran-2-yl)methyl]urea
CID 150358234
N-(4-cyanophenyl)-2-[cyclopropyl(methyl)amino]acetamide
CID 43243615
N-[3-(1-benzofuran-2-ylmethylamino)cyclohexyl]-5-cyano-N-ethyl-1H-indole-2-carboxamide
CID 135171332
3-[acetyl(cyclohexyl)amino]-N-(4-cyanophenyl)propanamide
CID 113116695
3-(4-acetylphenyl)-1-cyclopentyl-1-[(5-methylfuran-2-yl)methyl]urea
CID 151198154
1-benzofuran-2-ylmethyl 2-(4-cyanophenoxy)acetate
CID 27148547
3-(4-cyanophenyl)-1-[(1S)-1-(3-cyanophenyl)ethyl]-1-cyclobutylurea
CID 158334086
1-[(4-chlorophenyl)methyl]-1-cyclopentyl-3-phenylurea
CID 67700978
1-[(2-chlorophenyl)methyl]-1-cyclopentyl-3-phenylurea
CID 151779518
3-(4-cyanophenyl)-1-(2,3-dihydro-1H-inden-1-yl)-1-(2-hydroxyethyl)urea
CID 111347453
1-(azepan-4-yl)-3-(4-cyanophenyl)-1-methylurea
CID 107172674
3-(4-chlorophenyl)-1-cyclohexyl-1-[(2-hydroxyphenyl)methyl]urea
CID 56541453

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzofuran-2-ylmethyl)-3-(4-cyanophenyl)-1-cyclopentylurea?
The IUPAC name of 1-(1-benzofuran-2-ylmethyl)-3-(4-cyanophenyl)-1-cyclopentylurea (CID 151729622) is 1-(1-benzofuran-2-ylmethyl)-3-(4-cyanophenyl)-1-cyclopentylurea.
What is the SMILES notation for 1-(1-benzofuran-2-ylmethyl)-3-(4-cyanophenyl)-1-cyclopentylurea?
The canonical SMILES for 1-(1-benzofuran-2-ylmethyl)-3-(4-cyanophenyl)-1-cyclopentylurea is N#Cc1ccc(NC(=O)N(Cc2cc3ccccc3o2)C2CCCC2)cc1.
What is the InChIKey of 1-(1-benzofuran-2-ylmethyl)-3-(4-cyanophenyl)-1-cyclopentylurea?
The InChIKey is RKHHDCDQVPDOCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2/c23-14-16-9-11-18(12-10-16)24-22(26)25(19-6-2-3-7-19)15-20-13-17-5-1-4-8-21(17)27-20/h1,4-5,8-13,19H,2-3,6-7,15H2,(H,24,26).
What are the key properties of 1-(1-benzofuran-2-ylmethyl)-3-(4-cyanophenyl)-1-cyclopentylurea?
1-(1-benzofuran-2-ylmethyl)-3-(4-cyanophenyl)-1-cyclopentylurea has a molecular weight of 359.43 g/mol, XLogP of 5.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzofuran-2-ylmethyl)-3-(4-cyanophenyl)-1-cyclopentylurea is sourced from PubChem (CID 151729622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).