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

C26H33Cl2N3O2 — CID 19421922

IUPACN-[2-(3,4-dichlorophenyl)-4-[4-[ethyl(formyl)amino]piperidin-1-yl]butyl]-N-methylbenzamide
SMILESCCN(C=O)C1CCN(CCC(CN(C)C(=O)c2ccccc2)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C26H33Cl2N3O2/c1-3-31(19-32)23-12-15-30(16-13-23)14-11-22(21-9-10-24(27)25(28)17-21)18-29(2)26(33)20-7-5-4-6-8-20/h4-10,17,19,22-23H,3,11-16,18H2,1-2H3
InChIKeyDQDZZJIKKQMYSH-UHFFFAOYSA-N
MW490.48 g/mol
LogP5.18
Rot. Bonds10

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

N-[2-(3,4-dichlorophenyl)-4-[4-[ethyl(formyl)amino]piperidin-1-yl]butyl]-N-methylbenzamide (PubChem CID 19421922) has the molecular formula C26H33Cl2N3O2 and a molecular weight of 490.48 g/mol. Its IUPAC name is N-[2-(3,4-dichlorophenyl)-4-[4-[ethyl(formyl)amino]piperidin-1-yl]butyl]-N-methylbenzamide.

Molecular Properties

Compound NameN-[2-(3,4-dichlorophenyl)-4-[4-[ethyl(formyl)amino]piperidin-1-yl]butyl]-N-methylbenzamide
PubChem CID19421922
Molecular FormulaC26H33Cl2N3O2
Molecular Weight490.48 g/mol
Exact Mass489.19
IUPAC NameN-[2-(3,4-dichlorophenyl)-4-[4-[ethyl(formyl)amino]piperidin-1-yl]butyl]-N-methylbenzamide
SMILESCCN(C=O)C1CCN(CCC(CN(C)C(=O)c2ccccc2)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C26H33Cl2N3O2/c1-3-31(19-32)23-12-15-30(16-13-23)14-11-22(21-9-10-24(27)25(28)17-21)18-29(2)26(33)20-7-5-4-6-8-20/h4-10,17,19,22-23H,3,11-16,18H2,1-2H3
InChIKeyDQDZZJIKKQMYSH-UHFFFAOYSA-N
XLogP5.18
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.48
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dichlorophenyl)-4-[4-[ethyl(formyl)amino]piperidin-1-yl]butyl]-N-methylbenzamide?
The IUPAC name of N-[2-(3,4-dichlorophenyl)-4-[4-[ethyl(formyl)amino]piperidin-1-yl]butyl]-N-methylbenzamide (CID 19421922) is N-[2-(3,4-dichlorophenyl)-4-[4-[ethyl(formyl)amino]piperidin-1-yl]butyl]-N-methylbenzamide.
What is the SMILES notation for N-[2-(3,4-dichlorophenyl)-4-[4-[ethyl(formyl)amino]piperidin-1-yl]butyl]-N-methylbenzamide?
The canonical SMILES for N-[2-(3,4-dichlorophenyl)-4-[4-[ethyl(formyl)amino]piperidin-1-yl]butyl]-N-methylbenzamide is CCN(C=O)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-[ethyl(formyl)amino]piperidin-1-yl]butyl]-N-methylbenzamide?
The InChIKey is DQDZZJIKKQMYSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33Cl2N3O2/c1-3-31(19-32)23-12-15-30(16-13-23)14-11-22(21-9-10-24(27)25(28)17-21)18-29(2)26(33)20-7-5-4-6-8-20/h4-10,17,19,22-23H,3,11-16,18H2,1-2H3.
What are the key properties of N-[2-(3,4-dichlorophenyl)-4-[4-[ethyl(formyl)amino]piperidin-1-yl]butyl]-N-methylbenzamide?
N-[2-(3,4-dichlorophenyl)-4-[4-[ethyl(formyl)amino]piperidin-1-yl]butyl]-N-methylbenzamide has a molecular weight of 490.48 g/mol, XLogP of 5.18, 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(formyl)amino]piperidin-1-yl]butyl]-N-methylbenzamide is sourced from PubChem (CID 19421922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).