4-[(4-chlorobenzoyl)amino]-N-[4-[4-(2-ethoxy-4-ethylphenyl)piperidin-1-yl]butyl]benzamide

C33H40ClN3O3 — CID 10120425

IUPAC4-[(4-chlorobenzoyl)amino]-N-[4-[4-(2-ethoxy-4-ethylphenyl)piperidin-1-yl]butyl]benzamide
SMILESCCOc1cc(CC)ccc1C1CCN(CCCCNC(=O)c2ccc(NC(=O)c3ccc(Cl)cc3)cc2)CC1
InChIInChI=1S/C33H40ClN3O3/c1-3-24-7-16-30(31(23-24)40-4-2)25-17-21-37(22-18-25)20-6-5-19-35-32(38)26-10-14-29(15-11-26)36-33(39)27-8-12-28(34)13-9-27/h7-16,23,25H,3-6,17-22H2,1-2H3,(H,35,38)(H,36,39)
InChIKeyLNXFTQWZDRIZPC-UHFFFAOYSA-N
MW562.15 g/mol
LogP6.94
Rot. Bonds12

About 4-[(4-chlorobenzoyl)amino]-N-[4-[4-(2-ethoxy-4-ethylphenyl)piperidin-1-yl]butyl]benzamide

4-[(4-chlorobenzoyl)amino]-N-[4-[4-(2-ethoxy-4-ethylphenyl)piperidin-1-yl]butyl]benzamide (PubChem CID 10120425) has the molecular formula C33H40ClN3O3 and a molecular weight of 562.15 g/mol. Its IUPAC name is 4-[(4-chlorobenzoyl)amino]-N-[4-[4-(2-ethoxy-4-ethylphenyl)piperidin-1-yl]butyl]benzamide.

Molecular Properties

Compound Name4-[(4-chlorobenzoyl)amino]-N-[4-[4-(2-ethoxy-4-ethylphenyl)piperidin-1-yl]butyl]benzamide
PubChem CID10120425
Molecular FormulaC33H40ClN3O3
Molecular Weight562.15 g/mol
Exact Mass561.28
IUPAC Name4-[(4-chlorobenzoyl)amino]-N-[4-[4-(2-ethoxy-4-ethylphenyl)piperidin-1-yl]butyl]benzamide
SMILESCCOc1cc(CC)ccc1C1CCN(CCCCNC(=O)c2ccc(NC(=O)c3ccc(Cl)cc3)cc2)CC1
InChIInChI=1S/C33H40ClN3O3/c1-3-24-7-16-30(31(23-24)40-4-2)25-17-21-37(22-18-25)20-6-5-19-35-32(38)26-10-14-29(15-11-26)36-33(39)27-8-12-28(34)13-9-27/h7-16,23,25H,3-6,17-22H2,1-2H3,(H,35,38)(H,36,39)
InChIKeyLNXFTQWZDRIZPC-UHFFFAOYSA-N
XLogP6.94
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.15
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorobenzoyl)amino]-N-[4-[4-(2-ethoxy-4-ethylphenyl)piperidin-1-yl]butyl]benzamide?
The IUPAC name of 4-[(4-chlorobenzoyl)amino]-N-[4-[4-(2-ethoxy-4-ethylphenyl)piperidin-1-yl]butyl]benzamide (CID 10120425) is 4-[(4-chlorobenzoyl)amino]-N-[4-[4-(2-ethoxy-4-ethylphenyl)piperidin-1-yl]butyl]benzamide.
What is the SMILES notation for 4-[(4-chlorobenzoyl)amino]-N-[4-[4-(2-ethoxy-4-ethylphenyl)piperidin-1-yl]butyl]benzamide?
The canonical SMILES for 4-[(4-chlorobenzoyl)amino]-N-[4-[4-(2-ethoxy-4-ethylphenyl)piperidin-1-yl]butyl]benzamide is CCOc1cc(CC)ccc1C1CCN(CCCCNC(=O)c2ccc(NC(=O)c3ccc(Cl)cc3)cc2)CC1.
What is the InChIKey of 4-[(4-chlorobenzoyl)amino]-N-[4-[4-(2-ethoxy-4-ethylphenyl)piperidin-1-yl]butyl]benzamide?
The InChIKey is LNXFTQWZDRIZPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40ClN3O3/c1-3-24-7-16-30(31(23-24)40-4-2)25-17-21-37(22-18-25)20-6-5-19-35-32(38)26-10-14-29(15-11-26)36-33(39)27-8-12-28(34)13-9-27/h7-16,23,25H,3-6,17-22H2,1-2H3,(H,35,38)(H,36,39).
What are the key properties of 4-[(4-chlorobenzoyl)amino]-N-[4-[4-(2-ethoxy-4-ethylphenyl)piperidin-1-yl]butyl]benzamide?
4-[(4-chlorobenzoyl)amino]-N-[4-[4-(2-ethoxy-4-ethylphenyl)piperidin-1-yl]butyl]benzamide has a molecular weight of 562.15 g/mol, XLogP of 6.94, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorobenzoyl)amino]-N-[4-[4-(2-ethoxy-4-ethylphenyl)piperidin-1-yl]butyl]benzamide is sourced from PubChem (CID 10120425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).