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

C28H35Cl2N3O2 — CID 19421924

IUPACN-[4-[4-[acetyl(prop-2-enyl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide
SMILESC=CCN(C(C)=O)C1CCN(CCC(CN(C)C(=O)c2ccccc2)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C28H35Cl2N3O2/c1-4-15-33(21(2)34)25-13-17-32(18-14-25)16-12-24(23-10-11-26(29)27(30)19-23)20-31(3)28(35)22-8-6-5-7-9-22/h4-11,19,24-25H,1,12-18,20H2,2-3H3
InChIKeyHVXQYDNRCRVQHB-UHFFFAOYSA-N
MW516.51 g/mol
LogP5.74
Rot. Bonds10

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

N-[4-[4-[acetyl(prop-2-enyl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide (PubChem CID 19421924) has the molecular formula C28H35Cl2N3O2 and a molecular weight of 516.51 g/mol. Its IUPAC name is N-[4-[4-[acetyl(prop-2-enyl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide.

Molecular Properties

Compound NameN-[4-[4-[acetyl(prop-2-enyl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide
PubChem CID19421924
Molecular FormulaC28H35Cl2N3O2
Molecular Weight516.51 g/mol
Exact Mass515.21
IUPAC NameN-[4-[4-[acetyl(prop-2-enyl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide
SMILESC=CCN(C(C)=O)C1CCN(CCC(CN(C)C(=O)c2ccccc2)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C28H35Cl2N3O2/c1-4-15-33(21(2)34)25-13-17-32(18-14-25)16-12-24(23-10-11-26(29)27(30)19-23)20-31(3)28(35)22-8-6-5-7-9-22/h4-11,19,24-25H,1,12-18,20H2,2-3H3
InChIKeyHVXQYDNRCRVQHB-UHFFFAOYSA-N
XLogP5.74
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.51
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[acetyl(prop-2-enyl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide?
The IUPAC name of N-[4-[4-[acetyl(prop-2-enyl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide (CID 19421924) is N-[4-[4-[acetyl(prop-2-enyl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide.
What is the SMILES notation for N-[4-[4-[acetyl(prop-2-enyl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide?
The canonical SMILES for N-[4-[4-[acetyl(prop-2-enyl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide is C=CCN(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(prop-2-enyl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide?
The InChIKey is HVXQYDNRCRVQHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35Cl2N3O2/c1-4-15-33(21(2)34)25-13-17-32(18-14-25)16-12-24(23-10-11-26(29)27(30)19-23)20-31(3)28(35)22-8-6-5-7-9-22/h4-11,19,24-25H,1,12-18,20H2,2-3H3.
What are the key properties of N-[4-[4-[acetyl(prop-2-enyl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide?
N-[4-[4-[acetyl(prop-2-enyl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide has a molecular weight of 516.51 g/mol, XLogP of 5.74, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[acetyl(prop-2-enyl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide is sourced from PubChem (CID 19421924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).