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

C30H42Cl2N2O2 — CID 10392319

IUPACN-[2-(3,4-dichlorophenyl)-4-[4-(4-hydroxyheptan-4-yl)piperidin-1-yl]butyl]-N-methylbenzamide
SMILESCCCC(O)(CCC)C1CCN(CCC(CN(C)C(=O)c2ccccc2)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C30H42Cl2N2O2/c1-4-16-30(36,17-5-2)26-14-19-34(20-15-26)18-13-25(24-11-12-27(31)28(32)21-24)22-33(3)29(35)23-9-7-6-8-10-23/h6-12,21,25-26,36H,4-5,13-20,22H2,1-3H3
InChIKeyVQBKCXBPQSWWAZ-UHFFFAOYSA-N
MW533.58 g/mol
LogP7.28
Rot. Bonds12

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

N-[2-(3,4-dichlorophenyl)-4-[4-(4-hydroxyheptan-4-yl)piperidin-1-yl]butyl]-N-methylbenzamide (PubChem CID 10392319) has the molecular formula C30H42Cl2N2O2 and a molecular weight of 533.58 g/mol. Its IUPAC name is N-[2-(3,4-dichlorophenyl)-4-[4-(4-hydroxyheptan-4-yl)piperidin-1-yl]butyl]-N-methylbenzamide.

Molecular Properties

Compound NameN-[2-(3,4-dichlorophenyl)-4-[4-(4-hydroxyheptan-4-yl)piperidin-1-yl]butyl]-N-methylbenzamide
PubChem CID10392319
Molecular FormulaC30H42Cl2N2O2
Molecular Weight533.58 g/mol
Exact Mass532.26
IUPAC NameN-[2-(3,4-dichlorophenyl)-4-[4-(4-hydroxyheptan-4-yl)piperidin-1-yl]butyl]-N-methylbenzamide
SMILESCCCC(O)(CCC)C1CCN(CCC(CN(C)C(=O)c2ccccc2)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C30H42Cl2N2O2/c1-4-16-30(36,17-5-2)26-14-19-34(20-15-26)18-13-25(24-11-12-27(31)28(32)21-24)22-33(3)29(35)23-9-7-6-8-10-23/h6-12,21,25-26,36H,4-5,13-20,22H2,1-3H3
InChIKeyVQBKCXBPQSWWAZ-UHFFFAOYSA-N
XLogP7.28
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.58
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dichlorophenyl)-4-[4-(4-hydroxyheptan-4-yl)piperidin-1-yl]butyl]-N-methylbenzamide?
The IUPAC name of N-[2-(3,4-dichlorophenyl)-4-[4-(4-hydroxyheptan-4-yl)piperidin-1-yl]butyl]-N-methylbenzamide (CID 10392319) is N-[2-(3,4-dichlorophenyl)-4-[4-(4-hydroxyheptan-4-yl)piperidin-1-yl]butyl]-N-methylbenzamide.
What is the SMILES notation for N-[2-(3,4-dichlorophenyl)-4-[4-(4-hydroxyheptan-4-yl)piperidin-1-yl]butyl]-N-methylbenzamide?
The canonical SMILES for N-[2-(3,4-dichlorophenyl)-4-[4-(4-hydroxyheptan-4-yl)piperidin-1-yl]butyl]-N-methylbenzamide is CCCC(O)(CCC)C1CCN(CCC(CN(C)C(=O)c2ccccc2)c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of N-[2-(3,4-dichlorophenyl)-4-[4-(4-hydroxyheptan-4-yl)piperidin-1-yl]butyl]-N-methylbenzamide?
The InChIKey is VQBKCXBPQSWWAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42Cl2N2O2/c1-4-16-30(36,17-5-2)26-14-19-34(20-15-26)18-13-25(24-11-12-27(31)28(32)21-24)22-33(3)29(35)23-9-7-6-8-10-23/h6-12,21,25-26,36H,4-5,13-20,22H2,1-3H3.
What are the key properties of N-[2-(3,4-dichlorophenyl)-4-[4-(4-hydroxyheptan-4-yl)piperidin-1-yl]butyl]-N-methylbenzamide?
N-[2-(3,4-dichlorophenyl)-4-[4-(4-hydroxyheptan-4-yl)piperidin-1-yl]butyl]-N-methylbenzamide has a molecular weight of 533.58 g/mol, XLogP of 7.28, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dichlorophenyl)-4-[4-(4-hydroxyheptan-4-yl)piperidin-1-yl]butyl]-N-methylbenzamide is sourced from PubChem (CID 10392319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).