1-[[(3R)-1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-3-(2-pyridin-2-ylethyl)urea

C20H25ClN4O — CID 95698098

IUPAC1-[[(3R)-1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-3-(2-pyridin-2-ylethyl)urea
SMILESCc1ccc(Cl)cc1N1CC[C@H](CNC(=O)NCCc2ccccn2)C1
InChIInChI=1S/C20H25ClN4O/c1-15-5-6-17(21)12-19(15)25-11-8-16(14-25)13-24-20(26)23-10-7-18-4-2-3-9-22-18/h2-6,9,12,16H,7-8,10-11,13-14H2,1H3,(H2,23,24,26)/t16-/m1/s1
InChIKeyIRTSFMLFUVOXHU-MRXNPFEDSA-N
MW372.90 g/mol
LogP3.41
Rot. Bonds6

About 1-[[(3R)-1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-3-(2-pyridin-2-ylethyl)urea

1-[[(3R)-1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-3-(2-pyridin-2-ylethyl)urea (PubChem CID 95698098) has the molecular formula C20H25ClN4O and a molecular weight of 372.90 g/mol. Its IUPAC name is 1-[[(3R)-1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-3-(2-pyridin-2-ylethyl)urea.

Molecular Properties

Compound Name1-[[(3R)-1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-3-(2-pyridin-2-ylethyl)urea
PubChem CID95698098
Molecular FormulaC20H25ClN4O
Molecular Weight372.90 g/mol
Exact Mass372.17
IUPAC Name1-[[(3R)-1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-3-(2-pyridin-2-ylethyl)urea
SMILESCc1ccc(Cl)cc1N1CC[C@H](CNC(=O)NCCc2ccccn2)C1
InChIInChI=1S/C20H25ClN4O/c1-15-5-6-17(21)12-19(15)25-11-8-16(14-25)13-24-20(26)23-10-7-18-4-2-3-9-22-18/h2-6,9,12,16H,7-8,10-11,13-14H2,1H3,(H2,23,24,26)/t16-/m1/s1
InChIKeyIRTSFMLFUVOXHU-MRXNPFEDSA-N
XLogP3.41
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.90
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 122000033
1-[[(3S)-1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-3-(1-methylpyrazol-4-yl)urea
CID 125129833
1-amino-N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]cyclopropane-1-carboxamide
CID 119872997
N-[[(3R)-1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-(1-methylpyrazol-4-yl)acetamide
CID 124606069
N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207299
(2S,4S)-N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-methylpiperidine-4-carboxamide
CID 120635256
1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111192751
1-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2,3-dimethylguanidine;hydroiodide
CID 110927871
N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-4-hydroxypyrrolidine-2-carboxamide
CID 119873025
1-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111553663
1-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-3-cyclopentyl-2-methylguanidine;hydroiodide
CID 110991508
1-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111191233

Frequently Asked Questions

What is the IUPAC name of 1-[[(3R)-1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-3-(2-pyridin-2-ylethyl)urea?
The IUPAC name of 1-[[(3R)-1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-3-(2-pyridin-2-ylethyl)urea (CID 95698098) is 1-[[(3R)-1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-3-(2-pyridin-2-ylethyl)urea.
What is the SMILES notation for 1-[[(3R)-1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-3-(2-pyridin-2-ylethyl)urea?
The canonical SMILES for 1-[[(3R)-1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-3-(2-pyridin-2-ylethyl)urea is Cc1ccc(Cl)cc1N1CC[C@H](CNC(=O)NCCc2ccccn2)C1.
What is the InChIKey of 1-[[(3R)-1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-3-(2-pyridin-2-ylethyl)urea?
The InChIKey is IRTSFMLFUVOXHU-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H25ClN4O/c1-15-5-6-17(21)12-19(15)25-11-8-16(14-25)13-24-20(26)23-10-7-18-4-2-3-9-22-18/h2-6,9,12,16H,7-8,10-11,13-14H2,1H3,(H2,23,24,26)/t16-/m1/s1.
What are the key properties of 1-[[(3R)-1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-3-(2-pyridin-2-ylethyl)urea?
1-[[(3R)-1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-3-(2-pyridin-2-ylethyl)urea has a molecular weight of 372.90 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3R)-1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-3-(2-pyridin-2-ylethyl)urea is sourced from PubChem (CID 95698098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).