1-(2-benzylphenyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]urea

C21H27N3O — CID 71876765

IUPAC1-(2-benzylphenyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]urea
SMILESCCN1CCCC1CNC(=O)Nc1ccccc1Cc1ccccc1
InChIInChI=1S/C21H27N3O/c1-2-24-14-8-12-19(24)16-22-21(25)23-20-13-7-6-11-18(20)15-17-9-4-3-5-10-17/h3-7,9-11,13,19H,2,8,12,14-16H2,1H3,(H2,22,23,25)
InChIKeyXABICZPELXZPLY-UHFFFAOYSA-N
MW337.47 g/mol
LogP3.88
Rot. Bonds6

About 1-(2-benzylphenyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]urea

1-(2-benzylphenyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]urea (PubChem CID 71876765) has the molecular formula C21H27N3O and a molecular weight of 337.47 g/mol. Its IUPAC name is 1-(2-benzylphenyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]urea.

Molecular Properties

Compound Name1-(2-benzylphenyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]urea
PubChem CID71876765
Molecular FormulaC21H27N3O
Molecular Weight337.47 g/mol
Exact Mass337.22
IUPAC Name1-(2-benzylphenyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]urea
SMILESCCN1CCCC1CNC(=O)Nc1ccccc1Cc1ccccc1
InChIInChI=1S/C21H27N3O/c1-2-24-14-8-12-19(24)16-22-21(25)23-20-13-7-6-11-18(20)15-17-9-4-3-5-10-17/h3-7,9-11,13,19H,2,8,12,14-16H2,1H3,(H2,22,23,25)
InChIKeyXABICZPELXZPLY-UHFFFAOYSA-N
XLogP3.88
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-benzyl-3-[(1-ethylpyrrolidin-2-yl)methyl]urea
CID 103604163
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-N'-(2-methylphenyl)oxamide
CID 7242428
N-[(1-ethylpyrrolidin-2-yl)methyl]-3-phenylpropanamide
CID 51073042
N-benzyl-1-(1-ethylpyrrolidin-2-yl)methanamine;oxalic acid
CID 17053062
N-[(1-ethylpyrrolidin-2-yl)methyl]-2-phenylpropanamide
CID 70678323
(2R)-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-phenylpropanamide
CID 98789122
1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea
CID 92706705
2-[(1-ethylpyrrolidin-2-yl)methylcarbamoylamino]thiophene-3-carboxylic acid
CID 63114043
(2R)-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-phenyl-2-pyrrol-1-ylpropanamide
CID 124878513
1-(4-acetylphenyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]urea
CID 60724313
2-[(1-ethylpyrrolidin-2-yl)methylamino]-N-(2-methylphenyl)acetamide
CID 43180059
N-[(1-ethylpyrrolidin-2-yl)methyl]-2-(3-hydroxyphenyl)acetamide
CID 61399758

Frequently Asked Questions

What is the IUPAC name of 1-(2-benzylphenyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]urea?
The IUPAC name of 1-(2-benzylphenyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]urea (CID 71876765) is 1-(2-benzylphenyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]urea.
What is the SMILES notation for 1-(2-benzylphenyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]urea?
The canonical SMILES for 1-(2-benzylphenyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]urea is CCN1CCCC1CNC(=O)Nc1ccccc1Cc1ccccc1.
What is the InChIKey of 1-(2-benzylphenyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]urea?
The InChIKey is XABICZPELXZPLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O/c1-2-24-14-8-12-19(24)16-22-21(25)23-20-13-7-6-11-18(20)15-17-9-4-3-5-10-17/h3-7,9-11,13,19H,2,8,12,14-16H2,1H3,(H2,22,23,25).
What are the key properties of 1-(2-benzylphenyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]urea?
1-(2-benzylphenyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]urea has a molecular weight of 337.47 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzylphenyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]urea is sourced from PubChem (CID 71876765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).