1-(4-chlorophenyl)-3-[2-[(2S)-pyrrolidin-2-yl]ethyl]urea

C13H18ClN3O — CID 104972330

IUPAC1-(4-chlorophenyl)-3-[2-[(2S)-pyrrolidin-2-yl]ethyl]urea
SMILESO=C(NCC[C@@H]1CCCN1)Nc1ccc(Cl)cc1
InChIInChI=1S/C13H18ClN3O/c14-10-3-5-12(6-4-10)17-13(18)16-9-7-11-2-1-8-15-11/h3-6,11,15H,1-2,7-9H2,(H2,16,17,18)/t11-/m0/s1
InChIKeyHPEHJDSCQBGZQF-NSHDSACASA-N
MW267.76 g/mol
LogP2.60
Rot. Bonds4

About 1-(4-chlorophenyl)-3-[2-[(2S)-pyrrolidin-2-yl]ethyl]urea

1-(4-chlorophenyl)-3-[2-[(2S)-pyrrolidin-2-yl]ethyl]urea (PubChem CID 104972330) has the molecular formula C13H18ClN3O and a molecular weight of 267.76 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[2-[(2S)-pyrrolidin-2-yl]ethyl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[2-[(2S)-pyrrolidin-2-yl]ethyl]urea
PubChem CID104972330
Molecular FormulaC13H18ClN3O
Molecular Weight267.76 g/mol
Exact Mass267.11
IUPAC Name1-(4-chlorophenyl)-3-[2-[(2S)-pyrrolidin-2-yl]ethyl]urea
SMILESO=C(NCC[C@@H]1CCCN1)Nc1ccc(Cl)cc1
InChIInChI=1S/C13H18ClN3O/c14-10-3-5-12(6-4-10)17-13(18)16-9-7-11-2-1-8-15-11/h3-6,11,15H,1-2,7-9H2,(H2,16,17,18)/t11-/m0/s1
InChIKeyHPEHJDSCQBGZQF-NSHDSACASA-N
XLogP2.60
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-chloro-4-methylphenyl)-3-(2-pyrrolidin-2-ylethyl)urea
CID 114794048
N-propyl-4-[2-[(2S)-pyrrolidin-2-yl]ethylcarbamoylamino]benzamide
CID 118781403
1-(4-methoxyphenyl)-3-(2-piperidin-2-ylethyl)urea
CID 24703297
N-(4-chlorophenyl)-2-pyrrolidin-2-ylacetamide;hydrochloride
CID 119671239
2-(4-chlorophenoxy)-N-(2-pyrrolidin-2-ylethyl)acetamide
CID 114793844
1-(4-hydroxyphenyl)-3-(pyrrolidin-2-ylmethyl)urea
CID 117235796
4-chloro-N-[4-(2-pyrrolidin-2-ylethyl)phenyl]benzamide
CID 53251569
5-chloro-2-fluoro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzamide
CID 104971959
5-chloro-2-fluoro-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]benzamide
CID 104955212
1-(3-nitrophenyl)-3-[2-[(2R)-pyrrolidin-2-yl]ethyl]urea
CID 104972296
1-(2-chloro-4-fluoro-5-methylphenyl)-3-[2-[(2R)-pyrrolidin-2-yl]ethyl]urea;hydrochloride
CID 154903172
1-ethyl-3-[2-[(2R)-pyrrolidin-2-yl]ethyl]urea
CID 104972281

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[2-[(2S)-pyrrolidin-2-yl]ethyl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[2-[(2S)-pyrrolidin-2-yl]ethyl]urea (CID 104972330) is 1-(4-chlorophenyl)-3-[2-[(2S)-pyrrolidin-2-yl]ethyl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[2-[(2S)-pyrrolidin-2-yl]ethyl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[2-[(2S)-pyrrolidin-2-yl]ethyl]urea is O=C(NCC[C@@H]1CCCN1)Nc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[2-[(2S)-pyrrolidin-2-yl]ethyl]urea?
The InChIKey is HPEHJDSCQBGZQF-NSHDSACASA-N. The full InChI is InChI=1S/C13H18ClN3O/c14-10-3-5-12(6-4-10)17-13(18)16-9-7-11-2-1-8-15-11/h3-6,11,15H,1-2,7-9H2,(H2,16,17,18)/t11-/m0/s1.
What are the key properties of 1-(4-chlorophenyl)-3-[2-[(2S)-pyrrolidin-2-yl]ethyl]urea?
1-(4-chlorophenyl)-3-[2-[(2S)-pyrrolidin-2-yl]ethyl]urea has a molecular weight of 267.76 g/mol, XLogP of 2.60, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[2-[(2S)-pyrrolidin-2-yl]ethyl]urea is sourced from PubChem (CID 104972330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).