1-(3,4-dichlorophenyl)-3-(pyrrolidin-3-ylmethyl)urea

C12H15Cl2N3O — CID 80563195

IUPAC1-(3,4-dichlorophenyl)-3-(pyrrolidin-3-ylmethyl)urea
SMILESO=C(NCC1CCNC1)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H15Cl2N3O/c13-10-2-1-9(5-11(10)14)17-12(18)16-7-8-3-4-15-6-8/h1-2,5,8,15H,3-4,6-7H2,(H2,16,17,18)
InChIKeyOPPCUXMPZSJGBU-UHFFFAOYSA-N
MW288.18 g/mol
LogP2.72
Rot. Bonds3

About 1-(3,4-dichlorophenyl)-3-(pyrrolidin-3-ylmethyl)urea

1-(3,4-dichlorophenyl)-3-(pyrrolidin-3-ylmethyl)urea (PubChem CID 80563195) has the molecular formula C12H15Cl2N3O and a molecular weight of 288.18 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-(pyrrolidin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-(pyrrolidin-3-ylmethyl)urea
PubChem CID80563195
Molecular FormulaC12H15Cl2N3O
Molecular Weight288.18 g/mol
Exact Mass287.06
IUPAC Name1-(3,4-dichlorophenyl)-3-(pyrrolidin-3-ylmethyl)urea
SMILESO=C(NCC1CCNC1)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H15Cl2N3O/c13-10-2-1-9(5-11(10)14)17-12(18)16-7-8-3-4-15-6-8/h1-2,5,8,15H,3-4,6-7H2,(H2,16,17,18)
InChIKeyOPPCUXMPZSJGBU-UHFFFAOYSA-N
XLogP2.72
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.18
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3,4-dichlorophenyl)-3-(2-pyrrolidin-3-ylethyl)urea
CID 63622133
1-(cyclohexylmethyl)-3-(3,4-dichlorophenyl)urea
CID 5235617
1-(4-methylphenyl)-3-(pyrrolidin-3-ylmethyl)urea
CID 80563054
2-pyrrolidin-3-ylethyl N-(3,4-dichlorophenyl)carbamate
CID 114796625
1-(piperidin-3-ylmethyl)-3-pyridin-4-ylurea
CID 117235935
N-(3,4-dichlorophenyl)-2-piperidin-4-ylacetamide;hydrochloride
CID 119670897
1-(3,4-dichlorophenyl)-3-(4-pyrrolidin-3-ylphenyl)urea;hydrochloride
CID 67238951
1-(2-hydroxyphenyl)-3-(pyrrolidin-3-ylmethyl)urea
CID 117235769
1-pyridin-2-yl-3-(pyrrolidin-3-ylmethyl)urea
CID 117235346
1-(3-fluorophenyl)-3-[[(3S)-piperidin-3-yl]methyl]urea
CID 51892143
3-chloro-N-(pyrrolidin-3-ylmethyl)pyridine-4-carboxamide
CID 80564619
1-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-3-(3,4-dichlorophenyl)urea
CID 98157357

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3-(pyrrolidin-3-ylmethyl)urea?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-(pyrrolidin-3-ylmethyl)urea (CID 80563195) is 1-(3,4-dichlorophenyl)-3-(pyrrolidin-3-ylmethyl)urea.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-(pyrrolidin-3-ylmethyl)urea?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-(pyrrolidin-3-ylmethyl)urea is O=C(NCC1CCNC1)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-(pyrrolidin-3-ylmethyl)urea?
The InChIKey is OPPCUXMPZSJGBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2N3O/c13-10-2-1-9(5-11(10)14)17-12(18)16-7-8-3-4-15-6-8/h1-2,5,8,15H,3-4,6-7H2,(H2,16,17,18).
What are the key properties of 1-(3,4-dichlorophenyl)-3-(pyrrolidin-3-ylmethyl)urea?
1-(3,4-dichlorophenyl)-3-(pyrrolidin-3-ylmethyl)urea has a molecular weight of 288.18 g/mol, XLogP of 2.72, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3-(pyrrolidin-3-ylmethyl)urea is sourced from PubChem (CID 80563195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).