1-[(4-chloro-3-fluorophenyl)methyl]-3-[(1,4-dimethylpiperazin-2-yl)methyl]-1-methylurea

C16H24ClFN4O — CID 75394130

IUPAC1-[(4-chloro-3-fluorophenyl)methyl]-3-[(1,4-dimethylpiperazin-2-yl)methyl]-1-methylurea
SMILESCN1CCN(C)C(CNC(=O)N(C)Cc2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C16H24ClFN4O/c1-20-6-7-21(2)13(11-20)9-19-16(23)22(3)10-12-4-5-14(17)15(18)8-12/h4-5,8,13H,6-7,9-11H2,1-3H3,(H,19,23)
InChIKeyPUWXTSAWCVWLIV-UHFFFAOYSA-N
MW342.85 g/mol
LogP1.87
Rot. Bonds4

About 1-[(4-chloro-3-fluorophenyl)methyl]-3-[(1,4-dimethylpiperazin-2-yl)methyl]-1-methylurea

1-[(4-chloro-3-fluorophenyl)methyl]-3-[(1,4-dimethylpiperazin-2-yl)methyl]-1-methylurea (PubChem CID 75394130) has the molecular formula C16H24ClFN4O and a molecular weight of 342.85 g/mol. Its IUPAC name is 1-[(4-chloro-3-fluorophenyl)methyl]-3-[(1,4-dimethylpiperazin-2-yl)methyl]-1-methylurea.

Molecular Properties

Compound Name1-[(4-chloro-3-fluorophenyl)methyl]-3-[(1,4-dimethylpiperazin-2-yl)methyl]-1-methylurea
PubChem CID75394130
Molecular FormulaC16H24ClFN4O
Molecular Weight342.85 g/mol
Exact Mass342.16
IUPAC Name1-[(4-chloro-3-fluorophenyl)methyl]-3-[(1,4-dimethylpiperazin-2-yl)methyl]-1-methylurea
SMILESCN1CCN(C)C(CNC(=O)N(C)Cc2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C16H24ClFN4O/c1-20-6-7-21(2)13(11-20)9-19-16(23)22(3)10-12-4-5-14(17)15(18)8-12/h4-5,8,13H,6-7,9-11H2,1-3H3,(H,19,23)
InChIKeyPUWXTSAWCVWLIV-UHFFFAOYSA-N
XLogP1.87
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.85
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(4-chloro-3-fluorophenyl)methyl]-3-[(1,4-dimethylpiperazin-2-yl)methyl]-1-methylurea with MolForge

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Related Compounds

Uamc00039
CID 11232124
1-(1-Benzyl-piperidin-4-yl)-4-(4-chloro-phenyl)-5-methyl-1,3-dihydro-imidazol-2-one
CID 10643588
4-((4-Chlorophenyl)(2,4-dichlorophenyl)methyl)-N-cyclohexylpiperazine-1-carboxamide
CID 44176908
2-Imidazolidinone, 1-((4-chlorophenyl)methyl)-
CID 5076481
1-(4-chlorobenzyl)tetrahydropyrimidin-2(1H)-one
CID 5076487
N-(3,4-dichlorobenzyl)-4-isopropylpiperazine-1-carboxamide
CID 44418576
N-(4-chlorobenzyl)-N'-cyclohexylurea
CID 306771
(3R,4S)-3-amino-4-(2,4-dichlorophenyl)-N-[(3-fluorophenyl)methyl]pyrrolidine-1-carboxamide
CID 23647090
(S)-2-Amino-4-[(4-chloro-benzyl)-methyl-amino]-1-piperidin-1-yl-butan-1-one
CID 10019118
(S)-2-Amino-4-(4-chloro-benzylamino)-1-(4-methyl-piperidin-1-yl)-butan-1-one
CID 10403949
(S)-2-Amino-4-(4-chloro-benzylamino)-1-(4-fluoro-piperidin-1-yl)-butan-1-one
CID 11450265
(S)-2-Amino-4-(4-chloro-benzylamino)-1-(3-fluoro-piperidin-1-yl)-butan-1-one
CID 11450266

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-3-fluorophenyl)methyl]-3-[(1,4-dimethylpiperazin-2-yl)methyl]-1-methylurea?
The IUPAC name of 1-[(4-chloro-3-fluorophenyl)methyl]-3-[(1,4-dimethylpiperazin-2-yl)methyl]-1-methylurea (CID 75394130) is 1-[(4-chloro-3-fluorophenyl)methyl]-3-[(1,4-dimethylpiperazin-2-yl)methyl]-1-methylurea.
What is the SMILES notation for 1-[(4-chloro-3-fluorophenyl)methyl]-3-[(1,4-dimethylpiperazin-2-yl)methyl]-1-methylurea?
The canonical SMILES for 1-[(4-chloro-3-fluorophenyl)methyl]-3-[(1,4-dimethylpiperazin-2-yl)methyl]-1-methylurea is CN1CCN(C)C(CNC(=O)N(C)Cc2ccc(Cl)c(F)c2)C1.
What is the InChIKey of 1-[(4-chloro-3-fluorophenyl)methyl]-3-[(1,4-dimethylpiperazin-2-yl)methyl]-1-methylurea?
The InChIKey is PUWXTSAWCVWLIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClFN4O/c1-20-6-7-21(2)13(11-20)9-19-16(23)22(3)10-12-4-5-14(17)15(18)8-12/h4-5,8,13H,6-7,9-11H2,1-3H3,(H,19,23).
What are the key properties of 1-[(4-chloro-3-fluorophenyl)methyl]-3-[(1,4-dimethylpiperazin-2-yl)methyl]-1-methylurea?
1-[(4-chloro-3-fluorophenyl)methyl]-3-[(1,4-dimethylpiperazin-2-yl)methyl]-1-methylurea has a molecular weight of 342.85 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-3-fluorophenyl)methyl]-3-[(1,4-dimethylpiperazin-2-yl)methyl]-1-methylurea is sourced from PubChem (CID 75394130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).