1-(4-chlorophenyl)-3-(2-pyrrolidin-1-ylethyl)urea

C13H18ClN3O — CID 22430335

IUPAC1-(4-chlorophenyl)-3-(2-pyrrolidin-1-ylethyl)urea
SMILESO=C(NCCN1CCCC1)Nc1ccc(Cl)cc1
InChIInChI=1S/C13H18ClN3O/c14-11-3-5-12(6-4-11)16-13(18)15-7-10-17-8-1-2-9-17/h3-6H,1-2,7-10H2,(H2,15,16,18)
InChIKeyNFBOMKBAXIDJLI-UHFFFAOYSA-N
MW267.76 g/mol
LogP2.56
Rot. Bonds4

About 1-(4-chlorophenyl)-3-(2-pyrrolidin-1-ylethyl)urea

1-(4-chlorophenyl)-3-(2-pyrrolidin-1-ylethyl)urea (PubChem CID 22430335) has the molecular formula C13H18ClN3O and a molecular weight of 267.76 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(2-pyrrolidin-1-ylethyl)urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(2-pyrrolidin-1-ylethyl)urea
PubChem CID22430335
Molecular FormulaC13H18ClN3O
Molecular Weight267.76 g/mol
Exact Mass267.11
IUPAC Name1-(4-chlorophenyl)-3-(2-pyrrolidin-1-ylethyl)urea
SMILESO=C(NCCN1CCCC1)Nc1ccc(Cl)cc1
InChIInChI=1S/C13H18ClN3O/c14-11-3-5-12(6-4-11)16-13(18)15-7-10-17-8-1-2-9-17/h3-6H,1-2,7-10H2,(H2,15,16,18)
InChIKeyNFBOMKBAXIDJLI-UHFFFAOYSA-N
XLogP2.56
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

Diuron
CID 3120
Monuron
CID 8800
Monolinuron
CID 15629
Monomethyldiuron
CID 19113
5-Chloro-1,3-dihydro-1-(4-piperidinyl)-2H-benzimidazol-2-one
CID 104607
4-Chlorophenylurea
CID 8796
Monomethylmonuron
CID 79309
Neburon
CID 11145
N'-(3-Chlorophenyl)-N,N-dimethylurea
CID 11480
Buturon
CID 19587
Zetidoline
CID 72155
1-(3-Chlorophenyl)-3-cyclohexylurea
CID 751320

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-(2-pyrrolidin-1-ylethyl)urea?
The IUPAC name of 1-(4-chlorophenyl)-3-(2-pyrrolidin-1-ylethyl)urea (CID 22430335) is 1-(4-chlorophenyl)-3-(2-pyrrolidin-1-ylethyl)urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(2-pyrrolidin-1-ylethyl)urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-(2-pyrrolidin-1-ylethyl)urea is O=C(NCCN1CCCC1)Nc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-(2-pyrrolidin-1-ylethyl)urea?
The InChIKey is NFBOMKBAXIDJLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O/c14-11-3-5-12(6-4-11)16-13(18)15-7-10-17-8-1-2-9-17/h3-6H,1-2,7-10H2,(H2,15,16,18).
What are the key properties of 1-(4-chlorophenyl)-3-(2-pyrrolidin-1-ylethyl)urea?
1-(4-chlorophenyl)-3-(2-pyrrolidin-1-ylethyl)urea has a molecular weight of 267.76 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-(2-pyrrolidin-1-ylethyl)urea is sourced from PubChem (CID 22430335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).