4-[(2-chloro-4-fluorophenyl)methyl]-N-propylpiperazine-1-carboxamide

C15H21ClFN3O — CID 6465541

IUPAC4-[(2-chloro-4-fluorophenyl)methyl]-N-propylpiperazine-1-carboxamide
SMILESCCCNC(=O)N1CCN(Cc2ccc(F)cc2Cl)CC1
InChIInChI=1S/C15H21ClFN3O/c1-2-5-18-15(21)20-8-6-19(7-9-20)11-12-3-4-13(17)10-14(12)16/h3-4,10H,2,5-9,11H2,1H3,(H,18,21)
InChIKeyKWDDIKWMQXMYBU-UHFFFAOYSA-N
MW313.80 g/mol
LogP2.72
Rot. Bonds4

About 4-[(2-chloro-4-fluorophenyl)methyl]-N-propylpiperazine-1-carboxamide

4-[(2-chloro-4-fluorophenyl)methyl]-N-propylpiperazine-1-carboxamide (PubChem CID 6465541) has the molecular formula C15H21ClFN3O and a molecular weight of 313.80 g/mol. Its IUPAC name is 4-[(2-chloro-4-fluorophenyl)methyl]-N-propylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[(2-chloro-4-fluorophenyl)methyl]-N-propylpiperazine-1-carboxamide
PubChem CID6465541
Molecular FormulaC15H21ClFN3O
Molecular Weight313.80 g/mol
Exact Mass313.14
IUPAC Name4-[(2-chloro-4-fluorophenyl)methyl]-N-propylpiperazine-1-carboxamide
SMILESCCCNC(=O)N1CCN(Cc2ccc(F)cc2Cl)CC1
InChIInChI=1S/C15H21ClFN3O/c1-2-5-18-15(21)20-8-6-19(7-9-20)11-12-3-4-13(17)10-14(12)16/h3-4,10H,2,5-9,11H2,1H3,(H,18,21)
InChIKeyKWDDIKWMQXMYBU-UHFFFAOYSA-N
XLogP2.72
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.80
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 68907
1,3-Bis[(2-chlorophenyl)methyl]urea
CID 623497
Cumyluron
CID 11709249
N-benzylpiperazine-1-carboxamide hydrochloride
CID 17400262
1-(3-Chlorobenzyl)imidazolidin-2-one
CID 3235606
1-(2-Chloro-6-fluoro-benzyl)-4-methyl-piperazine
CID 677773
N-benzyl-4-ethylpiperazine-1-carboxamide
CID 858176
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
[(2-Chlorophenyl)methyl]urea
CID 1484506
1-((2-Chlorophenyl)methyl)piperazine
CID 580769

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-4-fluorophenyl)methyl]-N-propylpiperazine-1-carboxamide?
The IUPAC name of 4-[(2-chloro-4-fluorophenyl)methyl]-N-propylpiperazine-1-carboxamide (CID 6465541) is 4-[(2-chloro-4-fluorophenyl)methyl]-N-propylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[(2-chloro-4-fluorophenyl)methyl]-N-propylpiperazine-1-carboxamide?
The canonical SMILES for 4-[(2-chloro-4-fluorophenyl)methyl]-N-propylpiperazine-1-carboxamide is CCCNC(=O)N1CCN(Cc2ccc(F)cc2Cl)CC1.
What is the InChIKey of 4-[(2-chloro-4-fluorophenyl)methyl]-N-propylpiperazine-1-carboxamide?
The InChIKey is KWDDIKWMQXMYBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClFN3O/c1-2-5-18-15(21)20-8-6-19(7-9-20)11-12-3-4-13(17)10-14(12)16/h3-4,10H,2,5-9,11H2,1H3,(H,18,21).
What are the key properties of 4-[(2-chloro-4-fluorophenyl)methyl]-N-propylpiperazine-1-carboxamide?
4-[(2-chloro-4-fluorophenyl)methyl]-N-propylpiperazine-1-carboxamide has a molecular weight of 313.80 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-4-fluorophenyl)methyl]-N-propylpiperazine-1-carboxamide is sourced from PubChem (CID 6465541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).