3-benzyl-1-methyl-1-(4-pyrrolidin-1-ylphenyl)urea

C19H23N3O — CID 110752184

IUPAC3-benzyl-1-methyl-1-(4-pyrrolidin-1-ylphenyl)urea
SMILESCN(C(=O)NCc1ccccc1)c1ccc(N2CCCC2)cc1
InChIInChI=1S/C19H23N3O/c1-21(19(23)20-15-16-7-3-2-4-8-16)17-9-11-18(12-10-17)22-13-5-6-14-22/h2-4,7-12H,5-6,13-15H2,1H3,(H,20,23)
InChIKeyTZYXEHOCMVTIHO-UHFFFAOYSA-N
MW309.41 g/mol
LogP3.63
Rot. Bonds4

About 3-benzyl-1-methyl-1-(4-pyrrolidin-1-ylphenyl)urea

3-benzyl-1-methyl-1-(4-pyrrolidin-1-ylphenyl)urea (PubChem CID 110752184) has the molecular formula C19H23N3O and a molecular weight of 309.41 g/mol. Its IUPAC name is 3-benzyl-1-methyl-1-(4-pyrrolidin-1-ylphenyl)urea.

Molecular Properties

Compound Name3-benzyl-1-methyl-1-(4-pyrrolidin-1-ylphenyl)urea
PubChem CID110752184
Molecular FormulaC19H23N3O
Molecular Weight309.41 g/mol
Exact Mass309.18
IUPAC Name3-benzyl-1-methyl-1-(4-pyrrolidin-1-ylphenyl)urea
SMILESCN(C(=O)NCc1ccccc1)c1ccc(N2CCCC2)cc1
InChIInChI=1S/C19H23N3O/c1-21(19(23)20-15-16-7-3-2-4-8-16)17-9-11-18(12-10-17)22-13-5-6-14-22/h2-4,7-12H,5-6,13-15H2,1H3,(H,20,23)
InChIKeyTZYXEHOCMVTIHO-UHFFFAOYSA-N
XLogP3.63
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

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CID 142931521
3-(N-acetyl-4-piperidin-1-ylanilino)-N-benzylpropanamide
CID 113132055
N'-methyl-N'-phenyl-N-(4-piperidin-1-ylphenyl)propanediamide
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N'-methyl-N'-phenyl-N-(4-piperidin-1-ylphenyl)oxamide
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3-benzyl-1-hydroxy-1-methylurea
CID 22900753
N-benzyl-4-pyrrolidin-1-ylaniline
CID 918774
3-[[4-(dimethylamino)phenyl]methyl]-1-methyl-1-[(4-morpholin-4-ylphenyl)methyl]urea
CID 38949614
3-(benzylamino)-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 109019030
N-methyl-N-(4-pyrrolidin-1-ylphenyl)cyclobutanecarboxamide
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N-[(4-pyrrolidin-1-ylphenyl)methyl]ethanamine
CID 22081058
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CID 43996755

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-methyl-1-(4-pyrrolidin-1-ylphenyl)urea?
The IUPAC name of 3-benzyl-1-methyl-1-(4-pyrrolidin-1-ylphenyl)urea (CID 110752184) is 3-benzyl-1-methyl-1-(4-pyrrolidin-1-ylphenyl)urea.
What is the SMILES notation for 3-benzyl-1-methyl-1-(4-pyrrolidin-1-ylphenyl)urea?
The canonical SMILES for 3-benzyl-1-methyl-1-(4-pyrrolidin-1-ylphenyl)urea is CN(C(=O)NCc1ccccc1)c1ccc(N2CCCC2)cc1.
What is the InChIKey of 3-benzyl-1-methyl-1-(4-pyrrolidin-1-ylphenyl)urea?
The InChIKey is TZYXEHOCMVTIHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O/c1-21(19(23)20-15-16-7-3-2-4-8-16)17-9-11-18(12-10-17)22-13-5-6-14-22/h2-4,7-12H,5-6,13-15H2,1H3,(H,20,23).
What are the key properties of 3-benzyl-1-methyl-1-(4-pyrrolidin-1-ylphenyl)urea?
3-benzyl-1-methyl-1-(4-pyrrolidin-1-ylphenyl)urea has a molecular weight of 309.41 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-methyl-1-(4-pyrrolidin-1-ylphenyl)urea is sourced from PubChem (CID 110752184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).