N-[4-[4-[acetyl(hexyl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide

C31H43Cl2N3O2 — CID 19421928

IUPACN-[4-[4-[acetyl(hexyl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide
SMILESCCCCCCN(C(C)=O)C1CCN(CCC(CN(C)C(=O)c2ccccc2)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C31H43Cl2N3O2/c1-4-5-6-10-18-36(24(2)37)28-16-20-35(21-17-28)19-15-27(26-13-14-29(32)30(33)22-26)23-34(3)31(38)25-11-8-7-9-12-25/h7-9,11-14,22,27-28H,4-6,10,15-21,23H2,1-3H3
InChIKeyMFRNFGRCDLBOOR-UHFFFAOYSA-N
MW560.61 g/mol
LogP7.13
Rot. Bonds13

About N-[4-[4-[acetyl(hexyl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide

N-[4-[4-[acetyl(hexyl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide (PubChem CID 19421928) has the molecular formula C31H43Cl2N3O2 and a molecular weight of 560.61 g/mol. Its IUPAC name is N-[4-[4-[acetyl(hexyl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide.

Molecular Properties

Compound NameN-[4-[4-[acetyl(hexyl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide
PubChem CID19421928
Molecular FormulaC31H43Cl2N3O2
Molecular Weight560.61 g/mol
Exact Mass559.27
IUPAC NameN-[4-[4-[acetyl(hexyl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide
SMILESCCCCCCN(C(C)=O)C1CCN(CCC(CN(C)C(=O)c2ccccc2)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C31H43Cl2N3O2/c1-4-5-6-10-18-36(24(2)37)28-16-20-35(21-17-28)19-15-27(26-13-14-29(32)30(33)22-26)23-34(3)31(38)25-11-8-7-9-12-25/h7-9,11-14,22,27-28H,4-6,10,15-21,23H2,1-3H3
InChIKeyMFRNFGRCDLBOOR-UHFFFAOYSA-N
XLogP7.13
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.61
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[acetyl(hexyl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide?
The IUPAC name of N-[4-[4-[acetyl(hexyl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide (CID 19421928) is N-[4-[4-[acetyl(hexyl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide.
What is the SMILES notation for N-[4-[4-[acetyl(hexyl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide?
The canonical SMILES for N-[4-[4-[acetyl(hexyl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide is CCCCCCN(C(C)=O)C1CCN(CCC(CN(C)C(=O)c2ccccc2)c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of N-[4-[4-[acetyl(hexyl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide?
The InChIKey is MFRNFGRCDLBOOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43Cl2N3O2/c1-4-5-6-10-18-36(24(2)37)28-16-20-35(21-17-28)19-15-27(26-13-14-29(32)30(33)22-26)23-34(3)31(38)25-11-8-7-9-12-25/h7-9,11-14,22,27-28H,4-6,10,15-21,23H2,1-3H3.
What are the key properties of N-[4-[4-[acetyl(hexyl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide?
N-[4-[4-[acetyl(hexyl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide has a molecular weight of 560.61 g/mol, XLogP of 7.13, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[acetyl(hexyl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide is sourced from PubChem (CID 19421928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).