1-[(2-methylphenyl)methyl]-3-[[(3S)-1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]methyl]urea

C20H32N4O — CID 95222597

IUPAC1-[(2-methylphenyl)methyl]-3-[[(3S)-1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]methyl]urea
SMILESCc1ccccc1CNC(=O)NC[C@@H]1CCN(C2CCN(C)CC2)C1
InChIInChI=1S/C20H32N4O/c1-16-5-3-4-6-18(16)14-22-20(25)21-13-17-7-12-24(15-17)19-8-10-23(2)11-9-19/h3-6,17,19H,7-15H2,1-2H3,(H2,21,22,25)/t17-/m0/s1
InChIKeyZGMVLOHZTYJSLX-KRWDZBQOSA-N
MW344.50 g/mol
LogP2.21
Rot. Bonds5

About 1-[(2-methylphenyl)methyl]-3-[[(3S)-1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]methyl]urea

1-[(2-methylphenyl)methyl]-3-[[(3S)-1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]methyl]urea (PubChem CID 95222597) has the molecular formula C20H32N4O and a molecular weight of 344.50 g/mol. Its IUPAC name is 1-[(2-methylphenyl)methyl]-3-[[(3S)-1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]methyl]urea.

Molecular Properties

Compound Name1-[(2-methylphenyl)methyl]-3-[[(3S)-1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]methyl]urea
PubChem CID95222597
Molecular FormulaC20H32N4O
Molecular Weight344.50 g/mol
Exact Mass344.26
IUPAC Name1-[(2-methylphenyl)methyl]-3-[[(3S)-1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]methyl]urea
SMILESCc1ccccc1CNC(=O)NC[C@@H]1CCN(C2CCN(C)CC2)C1
InChIInChI=1S/C20H32N4O/c1-16-5-3-4-6-18(16)14-22-20(25)21-13-17-7-12-24(15-17)19-8-10-23(2)11-9-19/h3-6,17,19H,7-15H2,1-2H3,(H2,21,22,25)/t17-/m0/s1
InChIKeyZGMVLOHZTYJSLX-KRWDZBQOSA-N
XLogP2.21
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(2-methylphenyl)methyl]-3-[[(3S)-1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]methyl]urea with MolForge

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Related Compounds

N-[(2-methylphenyl)methyl]-2-(1-methylpiperidin-4-yl)acetamide
CID 95969501
1-[(4-methylphenyl)methyl]-3-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]urea
CID 23609242
1-[[(3R)-1-(2,3-dihydro-1H-inden-2-yl)pyrrolidin-3-yl]methyl]-3-ethylurea
CID 95203939
1-[[(3S)-1-cyclopropylpyrrolidin-3-yl]methyl]-3-[[(1S,2R)-2-phenylcyclopropyl]methyl]urea
CID 97081608
N-[[(3S)-1-cyclopentylpyrrolidin-3-yl]methyl]-2-(2,5-dimethylphenyl)acetamide
CID 125164756
(3S)-N-[(2-methylphenyl)methyl]-1-(1-propan-2-ylpiperidin-4-yl)piperidine-3-carboxamide
CID 29086668
N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-(2-methylphenyl)cyclopropane-1-carboxamide
CID 71930081
1-[[(3R)-1-cyclopentylpyrrolidin-3-yl]methyl]-3-(2,4-dimethylphenyl)urea
CID 92717372
N-(cyclopropylmethyl)-1-[1-[(2-methylphenyl)methyl]piperidin-4-yl]piperidine-4-carboxamide
CID 56874677
N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-(2-methylphenyl)propan-2-amine
CID 71916218
N-[[(3R)-1-(2,3-dihydro-1H-inden-2-yl)pyrrolidin-3-yl]methyl]-3-methylpyridine-2-carboxamide
CID 95189282
N-[[1-[1-(2,3-dimethylphenyl)piperidin-4-yl]pyrrolidin-3-yl]methyl]-2-hydroxyacetamide
CID 56708001

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylphenyl)methyl]-3-[[(3S)-1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]methyl]urea?
The IUPAC name of 1-[(2-methylphenyl)methyl]-3-[[(3S)-1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]methyl]urea (CID 95222597) is 1-[(2-methylphenyl)methyl]-3-[[(3S)-1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]methyl]urea.
What is the SMILES notation for 1-[(2-methylphenyl)methyl]-3-[[(3S)-1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]methyl]urea?
The canonical SMILES for 1-[(2-methylphenyl)methyl]-3-[[(3S)-1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]methyl]urea is Cc1ccccc1CNC(=O)NC[C@@H]1CCN(C2CCN(C)CC2)C1.
What is the InChIKey of 1-[(2-methylphenyl)methyl]-3-[[(3S)-1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]methyl]urea?
The InChIKey is ZGMVLOHZTYJSLX-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H32N4O/c1-16-5-3-4-6-18(16)14-22-20(25)21-13-17-7-12-24(15-17)19-8-10-23(2)11-9-19/h3-6,17,19H,7-15H2,1-2H3,(H2,21,22,25)/t17-/m0/s1.
What are the key properties of 1-[(2-methylphenyl)methyl]-3-[[(3S)-1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]methyl]urea?
1-[(2-methylphenyl)methyl]-3-[[(3S)-1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]methyl]urea has a molecular weight of 344.50 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylphenyl)methyl]-3-[[(3S)-1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]methyl]urea is sourced from PubChem (CID 95222597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).