1-[(4-cyanophenyl)methyl]-3-[(1-cyclohexylpyrrolidin-2-yl)methyl]-1-methylurea

C21H30N4O — CID 136539642

IUPAC1-[(4-cyanophenyl)methyl]-3-[(1-cyclohexylpyrrolidin-2-yl)methyl]-1-methylurea
SMILESCN(Cc1ccc(C#N)cc1)C(=O)NCC1CCCN1C1CCCCC1
InChIInChI=1S/C21H30N4O/c1-24(16-18-11-9-17(14-22)10-12-18)21(26)23-15-20-8-5-13-25(20)19-6-3-2-4-7-19/h9-12,19-20H,2-8,13,15-16H2,1H3,(H,23,26)
InChIKeySTOFBJFCBZJWPN-UHFFFAOYSA-N
MW354.50 g/mol
LogP3.50
Rot. Bonds5

About 1-[(4-cyanophenyl)methyl]-3-[(1-cyclohexylpyrrolidin-2-yl)methyl]-1-methylurea

1-[(4-cyanophenyl)methyl]-3-[(1-cyclohexylpyrrolidin-2-yl)methyl]-1-methylurea (PubChem CID 136539642) has the molecular formula C21H30N4O and a molecular weight of 354.50 g/mol. Its IUPAC name is 1-[(4-cyanophenyl)methyl]-3-[(1-cyclohexylpyrrolidin-2-yl)methyl]-1-methylurea.

Molecular Properties

Compound Name1-[(4-cyanophenyl)methyl]-3-[(1-cyclohexylpyrrolidin-2-yl)methyl]-1-methylurea
PubChem CID136539642
Molecular FormulaC21H30N4O
Molecular Weight354.50 g/mol
Exact Mass354.24
IUPAC Name1-[(4-cyanophenyl)methyl]-3-[(1-cyclohexylpyrrolidin-2-yl)methyl]-1-methylurea
SMILESCN(Cc1ccc(C#N)cc1)C(=O)NCC1CCCN1C1CCCCC1
InChIInChI=1S/C21H30N4O/c1-24(16-18-11-9-17(14-22)10-12-18)21(26)23-15-20-8-5-13-25(20)19-6-3-2-4-7-19/h9-12,19-20H,2-8,13,15-16H2,1H3,(H,23,26)
InChIKeySTOFBJFCBZJWPN-UHFFFAOYSA-N
XLogP3.50
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-cyanophenyl)methyl]-3-[(1-cyclohexylpyrrolidin-2-yl)methyl]-1-methylurea?
The IUPAC name of 1-[(4-cyanophenyl)methyl]-3-[(1-cyclohexylpyrrolidin-2-yl)methyl]-1-methylurea (CID 136539642) is 1-[(4-cyanophenyl)methyl]-3-[(1-cyclohexylpyrrolidin-2-yl)methyl]-1-methylurea.
What is the SMILES notation for 1-[(4-cyanophenyl)methyl]-3-[(1-cyclohexylpyrrolidin-2-yl)methyl]-1-methylurea?
The canonical SMILES for 1-[(4-cyanophenyl)methyl]-3-[(1-cyclohexylpyrrolidin-2-yl)methyl]-1-methylurea is CN(Cc1ccc(C#N)cc1)C(=O)NCC1CCCN1C1CCCCC1.
What is the InChIKey of 1-[(4-cyanophenyl)methyl]-3-[(1-cyclohexylpyrrolidin-2-yl)methyl]-1-methylurea?
The InChIKey is STOFBJFCBZJWPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O/c1-24(16-18-11-9-17(14-22)10-12-18)21(26)23-15-20-8-5-13-25(20)19-6-3-2-4-7-19/h9-12,19-20H,2-8,13,15-16H2,1H3,(H,23,26).
What are the key properties of 1-[(4-cyanophenyl)methyl]-3-[(1-cyclohexylpyrrolidin-2-yl)methyl]-1-methylurea?
1-[(4-cyanophenyl)methyl]-3-[(1-cyclohexylpyrrolidin-2-yl)methyl]-1-methylurea has a molecular weight of 354.50 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-cyanophenyl)methyl]-3-[(1-cyclohexylpyrrolidin-2-yl)methyl]-1-methylurea is sourced from PubChem (CID 136539642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).