1-(2-chloro-4-fluoro-5-methylphenyl)-3-[2-[(2R)-pyrrolidin-2-yl]ethyl]urea;hydrochloride

C14H20Cl2FN3O — CID 154903172

IUPAC1-(2-chloro-4-fluoro-5-methylphenyl)-3-[2-[(2R)-pyrrolidin-2-yl]ethyl]urea;hydrochloride
SMILESCc1cc(NC(=O)NCC[C@H]2CCCN2)c(Cl)cc1F.Cl
InChIInChI=1S/C14H19ClFN3O.ClH/c1-9-7-13(11(15)8-12(9)16)19-14(20)18-6-4-10-3-2-5-17-10;/h7-8,10,17H,2-6H2,1H3,(H2,18,19,20);1H/t10-;/m1./s1
InChIKeyYJVJFRSSOIFRLG-HNCPQSOCSA-N
MW336.24 g/mol
LogP3.47
Rot. Bonds4

About 1-(2-chloro-4-fluoro-5-methylphenyl)-3-[2-[(2R)-pyrrolidin-2-yl]ethyl]urea;hydrochloride

1-(2-chloro-4-fluoro-5-methylphenyl)-3-[2-[(2R)-pyrrolidin-2-yl]ethyl]urea;hydrochloride (PubChem CID 154903172) has the molecular formula C14H20Cl2FN3O and a molecular weight of 336.24 g/mol. Its IUPAC name is 1-(2-chloro-4-fluoro-5-methylphenyl)-3-[2-[(2R)-pyrrolidin-2-yl]ethyl]urea;hydrochloride.

Molecular Properties

Compound Name1-(2-chloro-4-fluoro-5-methylphenyl)-3-[2-[(2R)-pyrrolidin-2-yl]ethyl]urea;hydrochloride
PubChem CID154903172
Molecular FormulaC14H20Cl2FN3O
Molecular Weight336.24 g/mol
Exact Mass335.10
IUPAC Name1-(2-chloro-4-fluoro-5-methylphenyl)-3-[2-[(2R)-pyrrolidin-2-yl]ethyl]urea;hydrochloride
SMILESCc1cc(NC(=O)NCC[C@H]2CCCN2)c(Cl)cc1F.Cl
InChIInChI=1S/C14H19ClFN3O.ClH/c1-9-7-13(11(15)8-12(9)16)19-14(20)18-6-4-10-3-2-5-17-10;/h7-8,10,17H,2-6H2,1H3,(H2,18,19,20);1H/t10-;/m1./s1
InChIKeyYJVJFRSSOIFRLG-HNCPQSOCSA-N
XLogP3.47
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.24
LogP ≤ 53.47
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
1-(4-chlorophenyl)-3-[2-[(2S)-pyrrolidin-2-yl]ethyl]urea
CID 104972330
N-[(2-chloro-5-fluoro-4-methylphenyl)methyl]-2-piperidin-2-ylethanamine
CID 117045063
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
5-fluoro-2-methyl-N-(2-pyrrolidin-2-ylethyl)benzamide
CID 114793819
1-ethyl-3-[2-[(2R)-pyrrolidin-2-yl]ethyl]urea
CID 104972281
2-chloro-5-methylsulfanyl-N-(2-pyrrolidin-2-ylethyl)benzamide
CID 114793714
2,6-difluoro-N-(2-pyrrolidin-2-ylethyl)benzamide
CID 114793746
2,5-dimethyl-N-(2-pyrrolidin-2-ylethyl)benzamide
CID 114793749
3-chloro-2-methyl-N-(2-pyrrolidin-2-ylethyl)benzamide
CID 107098372
2-(2,5-dimethylphenyl)-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]acetamide
CID 104955056

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-fluoro-5-methylphenyl)-3-[2-[(2R)-pyrrolidin-2-yl]ethyl]urea;hydrochloride?
The IUPAC name of 1-(2-chloro-4-fluoro-5-methylphenyl)-3-[2-[(2R)-pyrrolidin-2-yl]ethyl]urea;hydrochloride (CID 154903172) is 1-(2-chloro-4-fluoro-5-methylphenyl)-3-[2-[(2R)-pyrrolidin-2-yl]ethyl]urea;hydrochloride.
What is the SMILES notation for 1-(2-chloro-4-fluoro-5-methylphenyl)-3-[2-[(2R)-pyrrolidin-2-yl]ethyl]urea;hydrochloride?
The canonical SMILES for 1-(2-chloro-4-fluoro-5-methylphenyl)-3-[2-[(2R)-pyrrolidin-2-yl]ethyl]urea;hydrochloride is Cc1cc(NC(=O)NCC[C@H]2CCCN2)c(Cl)cc1F.Cl.
What is the InChIKey of 1-(2-chloro-4-fluoro-5-methylphenyl)-3-[2-[(2R)-pyrrolidin-2-yl]ethyl]urea;hydrochloride?
The InChIKey is YJVJFRSSOIFRLG-HNCPQSOCSA-N. The full InChI is InChI=1S/C14H19ClFN3O.ClH/c1-9-7-13(11(15)8-12(9)16)19-14(20)18-6-4-10-3-2-5-17-10;/h7-8,10,17H,2-6H2,1H3,(H2,18,19,20);1H/t10-;/m1./s1.
What are the key properties of 1-(2-chloro-4-fluoro-5-methylphenyl)-3-[2-[(2R)-pyrrolidin-2-yl]ethyl]urea;hydrochloride?
1-(2-chloro-4-fluoro-5-methylphenyl)-3-[2-[(2R)-pyrrolidin-2-yl]ethyl]urea;hydrochloride has a molecular weight of 336.24 g/mol, XLogP of 3.47, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-fluoro-5-methylphenyl)-3-[2-[(2R)-pyrrolidin-2-yl]ethyl]urea;hydrochloride is sourced from PubChem (CID 154903172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).