N-butan-2-yl-4-[(4-chlorophenyl)methyl]piperazine-1-carboxamide

C16H24ClN3O — CID 113104308

IUPACN-butan-2-yl-4-[(4-chlorophenyl)methyl]piperazine-1-carboxamide
SMILESCCC(C)NC(=O)N1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C16H24ClN3O/c1-3-13(2)18-16(21)20-10-8-19(9-11-20)12-14-4-6-15(17)7-5-14/h4-7,13H,3,8-12H2,1-2H3,(H,18,21)
InChIKeyXMYMOEGUUPZNOE-UHFFFAOYSA-N
MW309.84 g/mol
LogP2.97
Rot. Bonds4

About N-butan-2-yl-4-[(4-chlorophenyl)methyl]piperazine-1-carboxamide

N-butan-2-yl-4-[(4-chlorophenyl)methyl]piperazine-1-carboxamide (PubChem CID 113104308) has the molecular formula C16H24ClN3O and a molecular weight of 309.84 g/mol. Its IUPAC name is N-butan-2-yl-4-[(4-chlorophenyl)methyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-butan-2-yl-4-[(4-chlorophenyl)methyl]piperazine-1-carboxamide
PubChem CID113104308
Molecular FormulaC16H24ClN3O
Molecular Weight309.84 g/mol
Exact Mass309.16
IUPAC NameN-butan-2-yl-4-[(4-chlorophenyl)methyl]piperazine-1-carboxamide
SMILESCCC(C)NC(=O)N1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C16H24ClN3O/c1-3-13(2)18-16(21)20-10-8-19(9-11-20)12-14-4-6-15(17)7-5-14/h4-7,13H,3,8-12H2,1-2H3,(H,18,21)
InChIKeyXMYMOEGUUPZNOE-UHFFFAOYSA-N
XLogP2.97
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.84
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-butan-2-yl-4-[(3,4-dimethoxyphenyl)methyl]piperazine-1-carboxamide
CID 113104320
4-[(4-chlorophenyl)methyl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide
CID 113107881
[1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]urea
CID 112764706
N-[1-(4-chlorophenoxy)ethyl]-4-ethylpiperazine-1-carboxamide
CID 108879940
N-[(2R)-butan-2-yl]-4-(5-chloro-2-methylphenyl)piperazine-1-carboxamide
CID 51386952
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propane-1,2-dione
CID 19325548
4-[(4-chlorophenyl)methyl]-N-(3,5-dimethylphenyl)piperazine-1-carboxamide
CID 113107874
4-[(4-chlorophenyl)methyl]-N-(2,6-dimethylphenyl)piperazine-1-carboxamide
CID 113107875
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-propylsulfanylethanone
CID 70736727
4-[(4-chlorophenyl)methyl]-N-(2-methylphenyl)piperazine-1-carboxamide
CID 6471022
4-[(4-chlorophenyl)methyl]-N-(4-ethoxyphenyl)piperazine-1-carboxamide
CID 6470193
1-butan-2-yl-4-[(4-chlorophenyl)methyl]piperazine
CID 2878740

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-4-[(4-chlorophenyl)methyl]piperazine-1-carboxamide?
The IUPAC name of N-butan-2-yl-4-[(4-chlorophenyl)methyl]piperazine-1-carboxamide (CID 113104308) is N-butan-2-yl-4-[(4-chlorophenyl)methyl]piperazine-1-carboxamide.
What is the SMILES notation for N-butan-2-yl-4-[(4-chlorophenyl)methyl]piperazine-1-carboxamide?
The canonical SMILES for N-butan-2-yl-4-[(4-chlorophenyl)methyl]piperazine-1-carboxamide is CCC(C)NC(=O)N1CCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of N-butan-2-yl-4-[(4-chlorophenyl)methyl]piperazine-1-carboxamide?
The InChIKey is XMYMOEGUUPZNOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClN3O/c1-3-13(2)18-16(21)20-10-8-19(9-11-20)12-14-4-6-15(17)7-5-14/h4-7,13H,3,8-12H2,1-2H3,(H,18,21).
What are the key properties of N-butan-2-yl-4-[(4-chlorophenyl)methyl]piperazine-1-carboxamide?
N-butan-2-yl-4-[(4-chlorophenyl)methyl]piperazine-1-carboxamide has a molecular weight of 309.84 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-4-[(4-chlorophenyl)methyl]piperazine-1-carboxamide is sourced from PubChem (CID 113104308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).