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

C28H38Cl3N3O2 — CID 19421920

IUPACN-[4-[4-[acetyl(propan-2-yl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide;hydrochloride
SMILESCC(=O)N(C(C)C)C1CCN(CCC(CN(C)C(=O)c2ccccc2)c2ccc(Cl)c(Cl)c2)CC1.Cl
InChIInChI=1S/C28H37Cl2N3O2.ClH/c1-20(2)33(21(3)34)25-13-16-32(17-14-25)15-12-24(23-10-11-26(29)27(30)18-23)19-31(4)28(35)22-8-6-5-7-9-22;/h5-11,18,20,24-25H,12-17,19H2,1-4H3;1H
InChIKeyQZGGTLNSKHZPBX-UHFFFAOYSA-N
MW554.99 g/mol
LogP6.38
Rot. Bonds9

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

N-[4-[4-[acetyl(propan-2-yl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide;hydrochloride (PubChem CID 19421920) has the molecular formula C28H38Cl3N3O2 and a molecular weight of 554.99 g/mol. Its IUPAC name is N-[4-[4-[acetyl(propan-2-yl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[4-[acetyl(propan-2-yl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide;hydrochloride
PubChem CID19421920
Molecular FormulaC28H38Cl3N3O2
Molecular Weight554.99 g/mol
Exact Mass553.20
IUPAC NameN-[4-[4-[acetyl(propan-2-yl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide;hydrochloride
SMILESCC(=O)N(C(C)C)C1CCN(CCC(CN(C)C(=O)c2ccccc2)c2ccc(Cl)c(Cl)c2)CC1.Cl
InChIInChI=1S/C28H37Cl2N3O2.ClH/c1-20(2)33(21(3)34)25-13-16-32(17-14-25)15-12-24(23-10-11-26(29)27(30)18-23)19-31(4)28(35)22-8-6-5-7-9-22;/h5-11,18,20,24-25H,12-17,19H2,1-4H3;1H
InChIKeyQZGGTLNSKHZPBX-UHFFFAOYSA-N
XLogP6.38
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
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-[4-[4-[acetyl(propan-2-yl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide;hydrochloride?
The IUPAC name of N-[4-[4-[acetyl(propan-2-yl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide;hydrochloride (CID 19421920) is N-[4-[4-[acetyl(propan-2-yl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide;hydrochloride.
What is the SMILES notation for N-[4-[4-[acetyl(propan-2-yl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide;hydrochloride?
The canonical SMILES for N-[4-[4-[acetyl(propan-2-yl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide;hydrochloride is CC(=O)N(C(C)C)C1CCN(CCC(CN(C)C(=O)c2ccccc2)c2ccc(Cl)c(Cl)c2)CC1.Cl.
What is the InChIKey of N-[4-[4-[acetyl(propan-2-yl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide;hydrochloride?
The InChIKey is QZGGTLNSKHZPBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37Cl2N3O2.ClH/c1-20(2)33(21(3)34)25-13-16-32(17-14-25)15-12-24(23-10-11-26(29)27(30)18-23)19-31(4)28(35)22-8-6-5-7-9-22;/h5-11,18,20,24-25H,12-17,19H2,1-4H3;1H.
What are the key properties of N-[4-[4-[acetyl(propan-2-yl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide;hydrochloride?
N-[4-[4-[acetyl(propan-2-yl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide;hydrochloride has a molecular weight of 554.99 g/mol, XLogP of 6.38, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[acetyl(propan-2-yl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide;hydrochloride is sourced from PubChem (CID 19421920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).