4-[[(3R)-1-benzylpiperidin-3-yl]methyl]-N-(3,4-dichlorophenyl)piperazine-1-carboxamide

C24H30Cl2N4O — CID 11510932

IUPAC4-[[(3R)-1-benzylpiperidin-3-yl]methyl]-N-(3,4-dichlorophenyl)piperazine-1-carboxamide
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)N1CCN(C[C@@H]2CCCN(Cc3ccccc3)C2)CC1
InChIInChI=1S/C24H30Cl2N4O/c25-22-9-8-21(15-23(22)26)27-24(31)30-13-11-28(12-14-30)17-20-7-4-10-29(18-20)16-19-5-2-1-3-6-19/h1-3,5-6,8-9,15,20H,4,7,10-14,16-18H2,(H,27,31)/t20-/m0/s1
InChIKeyXJDNAMFCUOWNRL-FQEVSTJZSA-N
MW461.44 g/mol
LogP5.06
Rot. Bonds5

About 4-[[(3R)-1-benzylpiperidin-3-yl]methyl]-N-(3,4-dichlorophenyl)piperazine-1-carboxamide

4-[[(3R)-1-benzylpiperidin-3-yl]methyl]-N-(3,4-dichlorophenyl)piperazine-1-carboxamide (PubChem CID 11510932) has the molecular formula C24H30Cl2N4O and a molecular weight of 461.44 g/mol. Its IUPAC name is 4-[[(3R)-1-benzylpiperidin-3-yl]methyl]-N-(3,4-dichlorophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[[(3R)-1-benzylpiperidin-3-yl]methyl]-N-(3,4-dichlorophenyl)piperazine-1-carboxamide
PubChem CID11510932
Molecular FormulaC24H30Cl2N4O
Molecular Weight461.44 g/mol
Exact Mass460.18
IUPAC Name4-[[(3R)-1-benzylpiperidin-3-yl]methyl]-N-(3,4-dichlorophenyl)piperazine-1-carboxamide
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)N1CCN(C[C@@H]2CCCN(Cc3ccccc3)C2)CC1
InChIInChI=1S/C24H30Cl2N4O/c25-22-9-8-21(15-23(22)26)27-24(31)30-13-11-28(12-14-30)17-20-7-4-10-29(18-20)16-19-5-2-1-3-6-19/h1-3,5-6,8-9,15,20H,4,7,10-14,16-18H2,(H,27,31)/t20-/m0/s1
InChIKeyXJDNAMFCUOWNRL-FQEVSTJZSA-N
XLogP5.06
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.44
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3R)-1-benzylpiperidin-3-yl]methyl]-N-(3,4-dichlorophenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[[(3R)-1-benzylpiperidin-3-yl]methyl]-N-(3,4-dichlorophenyl)piperazine-1-carboxamide (CID 11510932) is 4-[[(3R)-1-benzylpiperidin-3-yl]methyl]-N-(3,4-dichlorophenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[[(3R)-1-benzylpiperidin-3-yl]methyl]-N-(3,4-dichlorophenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[[(3R)-1-benzylpiperidin-3-yl]methyl]-N-(3,4-dichlorophenyl)piperazine-1-carboxamide is O=C(Nc1ccc(Cl)c(Cl)c1)N1CCN(C[C@@H]2CCCN(Cc3ccccc3)C2)CC1.
What is the InChIKey of 4-[[(3R)-1-benzylpiperidin-3-yl]methyl]-N-(3,4-dichlorophenyl)piperazine-1-carboxamide?
The InChIKey is XJDNAMFCUOWNRL-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H30Cl2N4O/c25-22-9-8-21(15-23(22)26)27-24(31)30-13-11-28(12-14-30)17-20-7-4-10-29(18-20)16-19-5-2-1-3-6-19/h1-3,5-6,8-9,15,20H,4,7,10-14,16-18H2,(H,27,31)/t20-/m0/s1.
What are the key properties of 4-[[(3R)-1-benzylpiperidin-3-yl]methyl]-N-(3,4-dichlorophenyl)piperazine-1-carboxamide?
4-[[(3R)-1-benzylpiperidin-3-yl]methyl]-N-(3,4-dichlorophenyl)piperazine-1-carboxamide has a molecular weight of 461.44 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R)-1-benzylpiperidin-3-yl]methyl]-N-(3,4-dichlorophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 11510932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).