4-[(2-chlorophenyl)-(4-chlorophenyl)methyl]-N-cycloheptylpiperazine-1-carboxamide

C25H31Cl2N3O — CID 44560219

IUPAC4-[(2-chlorophenyl)-(4-chlorophenyl)methyl]-N-cycloheptylpiperazine-1-carboxamide
SMILESO=C(NC1CCCCCC1)N1CCN(C(c2ccc(Cl)cc2)c2ccccc2Cl)CC1
InChIInChI=1S/C25H31Cl2N3O/c26-20-13-11-19(12-14-20)24(22-9-5-6-10-23(22)27)29-15-17-30(18-16-29)25(31)28-21-7-3-1-2-4-8-21/h5-6,9-14,21,24H,1-4,7-8,15-18H2,(H,28,31)
InChIKeyRGVBFBQWHQZVFW-UHFFFAOYSA-N
MW460.45 g/mol
LogP6.13
Rot. Bonds4

About 4-[(2-chlorophenyl)-(4-chlorophenyl)methyl]-N-cycloheptylpiperazine-1-carboxamide

4-[(2-chlorophenyl)-(4-chlorophenyl)methyl]-N-cycloheptylpiperazine-1-carboxamide (PubChem CID 44560219) has the molecular formula C25H31Cl2N3O and a molecular weight of 460.45 g/mol. Its IUPAC name is 4-[(2-chlorophenyl)-(4-chlorophenyl)methyl]-N-cycloheptylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[(2-chlorophenyl)-(4-chlorophenyl)methyl]-N-cycloheptylpiperazine-1-carboxamide
PubChem CID44560219
Molecular FormulaC25H31Cl2N3O
Molecular Weight460.45 g/mol
Exact Mass459.18
IUPAC Name4-[(2-chlorophenyl)-(4-chlorophenyl)methyl]-N-cycloheptylpiperazine-1-carboxamide
SMILESO=C(NC1CCCCCC1)N1CCN(C(c2ccc(Cl)cc2)c2ccccc2Cl)CC1
InChIInChI=1S/C25H31Cl2N3O/c26-20-13-11-19(12-14-20)24(22-9-5-6-10-23(22)27)29-15-17-30(18-16-29)25(31)28-21-7-3-1-2-4-8-21/h5-6,9-14,21,24H,1-4,7-8,15-18H2,(H,28,31)
InChIKeyRGVBFBQWHQZVFW-UHFFFAOYSA-N
XLogP6.13
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.45
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Norchlorcyclizine
CID 9340
Cumyluron
CID 11709249
4-benzhydryl-N-butylpiperazine-1-carboxamide
CID 2809754
1-[Bis(4-chlorophenyl)methyl]piperazine
CID 285510
Norchlorcyclizine, (-)-
CID 668697
1-(2-(2-Chlorophenyl)-1-phenylethyl)piperazine
CID 44414719
1-(1-Benzyl-piperidin-4-yl)-4-(4-chloro-phenyl)-5-methyl-1,3-dihydro-imidazol-2-one
CID 10643588
N-(4-chlorophenethyl)-3-methyl-3-phenylpiperidine-1-carboxamide
CID 42643589
N-(2,4-dichlorobenzyl)-3-methyl-3-phenylpiperidine-1-carboxamide
CID 42647178
4-((4-Chlorophenyl)(2,4-dichlorophenyl)methyl)-N-cyclohexylpiperazine-1-carboxamide
CID 44176908
N-Cyclohexyl-4-[(2,4-dichlorophenyl)(p-tolyl)methyl]piperazine-1-carboxamide
CID 44177373
N-cyclohexyl-4-[(S)-(2,4-dichlorophenyl)-(4-methylphenyl)methyl]piperazine-1-carboxamide
CID 56930624

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chlorophenyl)-(4-chlorophenyl)methyl]-N-cycloheptylpiperazine-1-carboxamide?
The IUPAC name of 4-[(2-chlorophenyl)-(4-chlorophenyl)methyl]-N-cycloheptylpiperazine-1-carboxamide (CID 44560219) is 4-[(2-chlorophenyl)-(4-chlorophenyl)methyl]-N-cycloheptylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[(2-chlorophenyl)-(4-chlorophenyl)methyl]-N-cycloheptylpiperazine-1-carboxamide?
The canonical SMILES for 4-[(2-chlorophenyl)-(4-chlorophenyl)methyl]-N-cycloheptylpiperazine-1-carboxamide is O=C(NC1CCCCCC1)N1CCN(C(c2ccc(Cl)cc2)c2ccccc2Cl)CC1.
What is the InChIKey of 4-[(2-chlorophenyl)-(4-chlorophenyl)methyl]-N-cycloheptylpiperazine-1-carboxamide?
The InChIKey is RGVBFBQWHQZVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31Cl2N3O/c26-20-13-11-19(12-14-20)24(22-9-5-6-10-23(22)27)29-15-17-30(18-16-29)25(31)28-21-7-3-1-2-4-8-21/h5-6,9-14,21,24H,1-4,7-8,15-18H2,(H,28,31).
What are the key properties of 4-[(2-chlorophenyl)-(4-chlorophenyl)methyl]-N-cycloheptylpiperazine-1-carboxamide?
4-[(2-chlorophenyl)-(4-chlorophenyl)methyl]-N-cycloheptylpiperazine-1-carboxamide has a molecular weight of 460.45 g/mol, XLogP of 6.13, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chlorophenyl)-(4-chlorophenyl)methyl]-N-cycloheptylpiperazine-1-carboxamide is sourced from PubChem (CID 44560219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).