N-[2-(3,4-dichlorophenyl)-4-[4-[ethyl(propanoyl)amino]piperidin-1-yl]butyl]-N-methylbenzamide;hydrochloride

C28H38Cl3N3O2 — CID 19421917

IUPACN-[2-(3,4-dichlorophenyl)-4-[4-[ethyl(propanoyl)amino]piperidin-1-yl]butyl]-N-methylbenzamide;hydrochloride
SMILESCCC(=O)N(CC)C1CCN(CCC(CN(C)C(=O)c2ccccc2)c2ccc(Cl)c(Cl)c2)CC1.Cl
InChIInChI=1S/C28H37Cl2N3O2.ClH/c1-4-27(34)33(5-2)24-14-17-32(18-15-24)16-13-23(22-11-12-25(29)26(30)19-22)20-31(3)28(35)21-9-7-6-8-10-21;/h6-12,19,23-24H,4-5,13-18,20H2,1-3H3;1H
InChIKeyKQYAQQJFCNQQDD-UHFFFAOYSA-N
MW554.99 g/mol
LogP6.38
Rot. Bonds10

About N-[2-(3,4-dichlorophenyl)-4-[4-[ethyl(propanoyl)amino]piperidin-1-yl]butyl]-N-methylbenzamide;hydrochloride

N-[2-(3,4-dichlorophenyl)-4-[4-[ethyl(propanoyl)amino]piperidin-1-yl]butyl]-N-methylbenzamide;hydrochloride (PubChem CID 19421917) has the molecular formula C28H38Cl3N3O2 and a molecular weight of 554.99 g/mol. Its IUPAC name is N-[2-(3,4-dichlorophenyl)-4-[4-[ethyl(propanoyl)amino]piperidin-1-yl]butyl]-N-methylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(3,4-dichlorophenyl)-4-[4-[ethyl(propanoyl)amino]piperidin-1-yl]butyl]-N-methylbenzamide;hydrochloride
PubChem CID19421917
Molecular FormulaC28H38Cl3N3O2
Molecular Weight554.99 g/mol
Exact Mass553.20
IUPAC NameN-[2-(3,4-dichlorophenyl)-4-[4-[ethyl(propanoyl)amino]piperidin-1-yl]butyl]-N-methylbenzamide;hydrochloride
SMILESCCC(=O)N(CC)C1CCN(CCC(CN(C)C(=O)c2ccccc2)c2ccc(Cl)c(Cl)c2)CC1.Cl
InChIInChI=1S/C28H37Cl2N3O2.ClH/c1-4-27(34)33(5-2)24-14-17-32(18-15-24)16-13-23(22-11-12-25(29)26(30)19-22)20-31(3)28(35)21-9-7-6-8-10-21;/h6-12,19,23-24H,4-5,13-18,20H2,1-3H3;1H
InChIKeyKQYAQQJFCNQQDD-UHFFFAOYSA-N
XLogP6.38
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.99
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dichlorophenyl)-4-[4-[ethyl(propanoyl)amino]piperidin-1-yl]butyl]-N-methylbenzamide;hydrochloride?
The IUPAC name of N-[2-(3,4-dichlorophenyl)-4-[4-[ethyl(propanoyl)amino]piperidin-1-yl]butyl]-N-methylbenzamide;hydrochloride (CID 19421917) is N-[2-(3,4-dichlorophenyl)-4-[4-[ethyl(propanoyl)amino]piperidin-1-yl]butyl]-N-methylbenzamide;hydrochloride.
What is the SMILES notation for N-[2-(3,4-dichlorophenyl)-4-[4-[ethyl(propanoyl)amino]piperidin-1-yl]butyl]-N-methylbenzamide;hydrochloride?
The canonical SMILES for N-[2-(3,4-dichlorophenyl)-4-[4-[ethyl(propanoyl)amino]piperidin-1-yl]butyl]-N-methylbenzamide;hydrochloride is CCC(=O)N(CC)C1CCN(CCC(CN(C)C(=O)c2ccccc2)c2ccc(Cl)c(Cl)c2)CC1.Cl.
What is the InChIKey of N-[2-(3,4-dichlorophenyl)-4-[4-[ethyl(propanoyl)amino]piperidin-1-yl]butyl]-N-methylbenzamide;hydrochloride?
The InChIKey is KQYAQQJFCNQQDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37Cl2N3O2.ClH/c1-4-27(34)33(5-2)24-14-17-32(18-15-24)16-13-23(22-11-12-25(29)26(30)19-22)20-31(3)28(35)21-9-7-6-8-10-21;/h6-12,19,23-24H,4-5,13-18,20H2,1-3H3;1H.
What are the key properties of N-[2-(3,4-dichlorophenyl)-4-[4-[ethyl(propanoyl)amino]piperidin-1-yl]butyl]-N-methylbenzamide;hydrochloride?
N-[2-(3,4-dichlorophenyl)-4-[4-[ethyl(propanoyl)amino]piperidin-1-yl]butyl]-N-methylbenzamide;hydrochloride has a molecular weight of 554.99 g/mol, XLogP of 6.38, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dichlorophenyl)-4-[4-[ethyl(propanoyl)amino]piperidin-1-yl]butyl]-N-methylbenzamide;hydrochloride is sourced from PubChem (CID 19421917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).