1-(4-chloro-2-fluorophenyl)-3-[2-(1-methylpyrrolidin-2-yl)ethyl]urea

C14H19ClFN3O — CID 72890023

IUPAC1-(4-chloro-2-fluorophenyl)-3-[2-(1-methylpyrrolidin-2-yl)ethyl]urea
SMILESCN1CCCC1CCNC(=O)Nc1ccc(Cl)cc1F
InChIInChI=1S/C14H19ClFN3O/c1-19-8-2-3-11(19)6-7-17-14(20)18-13-5-4-10(15)9-12(13)16/h4-5,9,11H,2-3,6-8H2,1H3,(H2,17,18,20)
InChIKeyWLSJNWDOPFVQDO-UHFFFAOYSA-N
MW299.78 g/mol
LogP3.08
Rot. Bonds4

About 1-(4-chloro-2-fluorophenyl)-3-[2-(1-methylpyrrolidin-2-yl)ethyl]urea

1-(4-chloro-2-fluorophenyl)-3-[2-(1-methylpyrrolidin-2-yl)ethyl]urea (PubChem CID 72890023) has the molecular formula C14H19ClFN3O and a molecular weight of 299.78 g/mol. Its IUPAC name is 1-(4-chloro-2-fluorophenyl)-3-[2-(1-methylpyrrolidin-2-yl)ethyl]urea.

Molecular Properties

Compound Name1-(4-chloro-2-fluorophenyl)-3-[2-(1-methylpyrrolidin-2-yl)ethyl]urea
PubChem CID72890023
Molecular FormulaC14H19ClFN3O
Molecular Weight299.78 g/mol
Exact Mass299.12
IUPAC Name1-(4-chloro-2-fluorophenyl)-3-[2-(1-methylpyrrolidin-2-yl)ethyl]urea
SMILESCN1CCCC1CCNC(=O)Nc1ccc(Cl)cc1F
InChIInChI=1S/C14H19ClFN3O/c1-19-8-2-3-11(19)6-7-17-14(20)18-13-5-4-10(15)9-12(13)16/h4-5,9,11H,2-3,6-8H2,1H3,(H2,17,18,20)
InChIKeyWLSJNWDOPFVQDO-UHFFFAOYSA-N
XLogP3.08
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.78
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-fluoro-5-(methanesulfonamido)phenyl]-3-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]urea
CID 125168777
1-[2-(1-methylpyrrolidin-2-yl)ethyl]-3-[2-(trifluoromethoxy)phenyl]urea
CID 72857196
4-chloro-2-fluoro-N-[(1-methylpiperidin-2-yl)methyl]aniline
CID 62658635
1-(4-chloro-2-fluorophenyl)-3-(3-methoxypropyl)urea
CID 47032179
1-methyl-3-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]urea
CID 99919601
N-[2-methyl-5-[2-[(2S)-1-methylpyrrolidin-2-yl]ethylcarbamoylamino]phenyl]cyclopentanecarboxamide
CID 125169332
1-(2-fluoro-4-methylphenyl)-3-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butyl]urea
CID 111446794
3-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide
CID 110867653
[3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[2-(1-methylpyrrolidin-2-yl)ethylcarbamoylamino]-1,2-thiazol-4-yl] methyl carbonate
CID 66671117
2-(1-methylpyrrolidin-2-yl)ethyl N-[4-chloro-2-(3,5-difluorophenyl)phenyl]carbamate
CID 121425433
N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide
CID 70840667
N-(4-chloro-2-fluorophenyl)-3-methylpiperidine-1-carboxamide
CID 17250026

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-fluorophenyl)-3-[2-(1-methylpyrrolidin-2-yl)ethyl]urea?
The IUPAC name of 1-(4-chloro-2-fluorophenyl)-3-[2-(1-methylpyrrolidin-2-yl)ethyl]urea (CID 72890023) is 1-(4-chloro-2-fluorophenyl)-3-[2-(1-methylpyrrolidin-2-yl)ethyl]urea.
What is the SMILES notation for 1-(4-chloro-2-fluorophenyl)-3-[2-(1-methylpyrrolidin-2-yl)ethyl]urea?
The canonical SMILES for 1-(4-chloro-2-fluorophenyl)-3-[2-(1-methylpyrrolidin-2-yl)ethyl]urea is CN1CCCC1CCNC(=O)Nc1ccc(Cl)cc1F.
What is the InChIKey of 1-(4-chloro-2-fluorophenyl)-3-[2-(1-methylpyrrolidin-2-yl)ethyl]urea?
The InChIKey is WLSJNWDOPFVQDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClFN3O/c1-19-8-2-3-11(19)6-7-17-14(20)18-13-5-4-10(15)9-12(13)16/h4-5,9,11H,2-3,6-8H2,1H3,(H2,17,18,20).
What are the key properties of 1-(4-chloro-2-fluorophenyl)-3-[2-(1-methylpyrrolidin-2-yl)ethyl]urea?
1-(4-chloro-2-fluorophenyl)-3-[2-(1-methylpyrrolidin-2-yl)ethyl]urea has a molecular weight of 299.78 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-fluorophenyl)-3-[2-(1-methylpyrrolidin-2-yl)ethyl]urea is sourced from PubChem (CID 72890023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).