1-(3-chloro-4-pyrrolidin-1-ylphenyl)-3-(2-hydroxyethyl)urea

C13H18ClN3O2 — CID 111426564

IUPAC1-(3-chloro-4-pyrrolidin-1-ylphenyl)-3-(2-hydroxyethyl)urea
SMILESO=C(NCCO)Nc1ccc(N2CCCC2)c(Cl)c1
InChIInChI=1S/C13H18ClN3O2/c14-11-9-10(16-13(19)15-5-8-18)3-4-12(11)17-6-1-2-7-17/h3-4,9,18H,1-2,5-8H2,(H2,15,16,19)
InChIKeyJHYRHVKJYIZFRO-UHFFFAOYSA-N
MW283.76 g/mol
LogP2.05
Rot. Bonds4

About 1-(3-chloro-4-pyrrolidin-1-ylphenyl)-3-(2-hydroxyethyl)urea

1-(3-chloro-4-pyrrolidin-1-ylphenyl)-3-(2-hydroxyethyl)urea (PubChem CID 111426564) has the molecular formula C13H18ClN3O2 and a molecular weight of 283.76 g/mol. Its IUPAC name is 1-(3-chloro-4-pyrrolidin-1-ylphenyl)-3-(2-hydroxyethyl)urea.

Molecular Properties

Compound Name1-(3-chloro-4-pyrrolidin-1-ylphenyl)-3-(2-hydroxyethyl)urea
PubChem CID111426564
Molecular FormulaC13H18ClN3O2
Molecular Weight283.76 g/mol
Exact Mass283.11
IUPAC Name1-(3-chloro-4-pyrrolidin-1-ylphenyl)-3-(2-hydroxyethyl)urea
SMILESO=C(NCCO)Nc1ccc(N2CCCC2)c(Cl)c1
InChIInChI=1S/C13H18ClN3O2/c14-11-9-10(16-13(19)15-5-8-18)3-4-12(11)17-6-1-2-7-17/h3-4,9,18H,1-2,5-8H2,(H2,15,16,19)
InChIKeyJHYRHVKJYIZFRO-UHFFFAOYSA-N
XLogP2.05
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.76
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-(3-chloro-4-piperidin-1-ylphenyl)-3-(3-hydroxypropyl)urea
CID 60611854
1-(3-chloro-4-pyrrolidin-1-ylphenyl)-3-(4-hydroxy-2-methylbutan-2-yl)urea
CID 111754895
1-(3-chloro-4-piperidin-1-ylphenyl)-3-(furan-2-ylmethyl)urea
CID 60590963
1-(3-chloro-4-fluorophenyl)-3-(2-hydroxyethyl)urea
CID 47238015
trans-(1R,2R)-N-[3-(3-chloro-4-pyrrolidin-1-ylanilino)-3-oxopropyl]-2-methylcyclopropane-1-carboxamide
CID 95294533
1-(3-chloro-4-thiomorpholin-4-ylphenyl)-3-(2-thiophen-2-ylethyl)urea
CID 60612095
(2S)-2-chloro-N-(3-chloro-4-pyrrolidin-1-ylphenyl)propanamide
CID 51670700
N-(3-chloro-4-piperidin-1-ylphenyl)-2-methoxyacetamide
CID 47296916
3-[[5-[(3,4-dichlorophenyl)carbamoylamino]-2-piperidin-1-ylbenzoyl]amino]propyl hypochlorite
CID 143368272
1-(3-butoxypropyl)-3-(3-chloro-4-thiomorpholin-4-ylphenyl)urea
CID 60611816
N-(3-chloro-4-pyrrolidin-1-ylphenyl)-3,4-dimethylbenzamide
CID 833887
1-(3-chloro-4-pyrrolidin-1-ylphenyl)-3-(1-methylpyrazol-3-yl)urea
CID 75456168

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-pyrrolidin-1-ylphenyl)-3-(2-hydroxyethyl)urea?
The IUPAC name of 1-(3-chloro-4-pyrrolidin-1-ylphenyl)-3-(2-hydroxyethyl)urea (CID 111426564) is 1-(3-chloro-4-pyrrolidin-1-ylphenyl)-3-(2-hydroxyethyl)urea.
What is the SMILES notation for 1-(3-chloro-4-pyrrolidin-1-ylphenyl)-3-(2-hydroxyethyl)urea?
The canonical SMILES for 1-(3-chloro-4-pyrrolidin-1-ylphenyl)-3-(2-hydroxyethyl)urea is O=C(NCCO)Nc1ccc(N2CCCC2)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-pyrrolidin-1-ylphenyl)-3-(2-hydroxyethyl)urea?
The InChIKey is JHYRHVKJYIZFRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O2/c14-11-9-10(16-13(19)15-5-8-18)3-4-12(11)17-6-1-2-7-17/h3-4,9,18H,1-2,5-8H2,(H2,15,16,19).
What are the key properties of 1-(3-chloro-4-pyrrolidin-1-ylphenyl)-3-(2-hydroxyethyl)urea?
1-(3-chloro-4-pyrrolidin-1-ylphenyl)-3-(2-hydroxyethyl)urea has a molecular weight of 283.76 g/mol, XLogP of 2.05, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-pyrrolidin-1-ylphenyl)-3-(2-hydroxyethyl)urea is sourced from PubChem (CID 111426564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).