1-(3-chloro-4-methylphenyl)-3-(2-pyrrolidin-2-ylethyl)urea

C14H20ClN3O — CID 114794048

IUPAC1-(3-chloro-4-methylphenyl)-3-(2-pyrrolidin-2-ylethyl)urea
SMILESCc1ccc(NC(=O)NCCC2CCCN2)cc1Cl
InChIInChI=1S/C14H20ClN3O/c1-10-4-5-12(9-13(10)15)18-14(19)17-8-6-11-3-2-7-16-11/h4-5,9,11,16H,2-3,6-8H2,1H3,(H2,17,18,19)
InChIKeyQFNSJYVNJRLSQV-UHFFFAOYSA-N
MW281.79 g/mol
LogP2.91
Rot. Bonds4

About 1-(3-chloro-4-methylphenyl)-3-(2-pyrrolidin-2-ylethyl)urea

1-(3-chloro-4-methylphenyl)-3-(2-pyrrolidin-2-ylethyl)urea (PubChem CID 114794048) has the molecular formula C14H20ClN3O and a molecular weight of 281.79 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-3-(2-pyrrolidin-2-ylethyl)urea.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-3-(2-pyrrolidin-2-ylethyl)urea
PubChem CID114794048
Molecular FormulaC14H20ClN3O
Molecular Weight281.79 g/mol
Exact Mass281.13
IUPAC Name1-(3-chloro-4-methylphenyl)-3-(2-pyrrolidin-2-ylethyl)urea
SMILESCc1ccc(NC(=O)NCCC2CCCN2)cc1Cl
InChIInChI=1S/C14H20ClN3O/c1-10-4-5-12(9-13(10)15)18-14(19)17-8-6-11-3-2-7-16-11/h4-5,9,11,16H,2-3,6-8H2,1H3,(H2,17,18,19)
InChIKeyQFNSJYVNJRLSQV-UHFFFAOYSA-N
XLogP2.91
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.79
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-chlorophenyl)-3-[2-[(2S)-pyrrolidin-2-yl]ethyl]urea
CID 104972330
1-(2-chloro-4-fluoro-5-methylphenyl)-3-[2-[(2R)-pyrrolidin-2-yl]ethyl]urea;hydrochloride
CID 154903172
3-(3-chloro-4-methylphenyl)-1-propyl-1-(pyrrolidin-2-ylmethyl)urea
CID 106613331
N-propyl-4-[2-[(2S)-pyrrolidin-2-yl]ethylcarbamoylamino]benzamide
CID 118781403
1-(4-methoxyphenyl)-3-(2-piperidin-2-ylethyl)urea
CID 24703297
1-(3-chloro-4-methylphenyl)-3-(2-methylpiperidin-3-yl)urea
CID 114695150
1-(3-nitrophenyl)-3-[2-[(2R)-pyrrolidin-2-yl]ethyl]urea
CID 104972296
1-(3-chloro-4-methylphenyl)-3-(3-oxobutyl)urea
CID 108894961
1-(3-chloro-4-methylphenyl)-3-piperidin-3-ylurea
CID 63321445
1-ethyl-3-[2-[(2R)-pyrrolidin-2-yl]ethyl]urea
CID 104972281
N-(3-chloro-4-methylphenyl)piperidine-2-carboxamide;hydrochloride
CID 119262099
3-chloro-2-methyl-N-(2-pyrrolidin-2-ylethyl)benzamide
CID 107098372

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-3-(2-pyrrolidin-2-ylethyl)urea?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-3-(2-pyrrolidin-2-ylethyl)urea (CID 114794048) is 1-(3-chloro-4-methylphenyl)-3-(2-pyrrolidin-2-ylethyl)urea.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-3-(2-pyrrolidin-2-ylethyl)urea?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-3-(2-pyrrolidin-2-ylethyl)urea is Cc1ccc(NC(=O)NCCC2CCCN2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-3-(2-pyrrolidin-2-ylethyl)urea?
The InChIKey is QFNSJYVNJRLSQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O/c1-10-4-5-12(9-13(10)15)18-14(19)17-8-6-11-3-2-7-16-11/h4-5,9,11,16H,2-3,6-8H2,1H3,(H2,17,18,19).
What are the key properties of 1-(3-chloro-4-methylphenyl)-3-(2-pyrrolidin-2-ylethyl)urea?
1-(3-chloro-4-methylphenyl)-3-(2-pyrrolidin-2-ylethyl)urea has a molecular weight of 281.79 g/mol, XLogP of 2.91, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-3-(2-pyrrolidin-2-ylethyl)urea is sourced from PubChem (CID 114794048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).