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

C34H42ClN3O3 — CID 10144749

IUPAC4-[(4-chlorobenzoyl)amino]-N-[4-[4-(2-ethoxy-4-propan-2-ylphenyl)piperidin-1-yl]butyl]benzamide
SMILESCCOc1cc(C(C)C)ccc1C1CCN(CCCCNC(=O)c2ccc(NC(=O)c3ccc(Cl)cc3)cc2)CC1
InChIInChI=1S/C34H42ClN3O3/c1-4-41-32-23-28(24(2)3)11-16-31(32)25-17-21-38(22-18-25)20-6-5-19-36-33(39)26-9-14-30(15-10-26)37-34(40)27-7-12-29(35)13-8-27/h7-16,23-25H,4-6,17-22H2,1-3H3,(H,36,39)(H,37,40)
InChIKeyQNMBDGQHUGEDDY-UHFFFAOYSA-N
MW576.18 g/mol
LogP7.50
Rot. Bonds12

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

4-[(4-chlorobenzoyl)amino]-N-[4-[4-(2-ethoxy-4-propan-2-ylphenyl)piperidin-1-yl]butyl]benzamide (PubChem CID 10144749) has the molecular formula C34H42ClN3O3 and a molecular weight of 576.18 g/mol. Its IUPAC name is 4-[(4-chlorobenzoyl)amino]-N-[4-[4-(2-ethoxy-4-propan-2-ylphenyl)piperidin-1-yl]butyl]benzamide.

Molecular Properties

Compound Name4-[(4-chlorobenzoyl)amino]-N-[4-[4-(2-ethoxy-4-propan-2-ylphenyl)piperidin-1-yl]butyl]benzamide
PubChem CID10144749
Molecular FormulaC34H42ClN3O3
Molecular Weight576.18 g/mol
Exact Mass575.29
IUPAC Name4-[(4-chlorobenzoyl)amino]-N-[4-[4-(2-ethoxy-4-propan-2-ylphenyl)piperidin-1-yl]butyl]benzamide
SMILESCCOc1cc(C(C)C)ccc1C1CCN(CCCCNC(=O)c2ccc(NC(=O)c3ccc(Cl)cc3)cc2)CC1
InChIInChI=1S/C34H42ClN3O3/c1-4-41-32-23-28(24(2)3)11-16-31(32)25-17-21-38(22-18-25)20-6-5-19-36-33(39)26-9-14-30(15-10-26)37-34(40)27-7-12-29(35)13-8-27/h7-16,23-25H,4-6,17-22H2,1-3H3,(H,36,39)(H,37,40)
InChIKeyQNMBDGQHUGEDDY-UHFFFAOYSA-N
XLogP7.50
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.18
LogP ≤ 57.50
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-propan-2-ylphenyl)piperidin-1-yl]butyl]benzamide?
The IUPAC name of 4-[(4-chlorobenzoyl)amino]-N-[4-[4-(2-ethoxy-4-propan-2-ylphenyl)piperidin-1-yl]butyl]benzamide (CID 10144749) is 4-[(4-chlorobenzoyl)amino]-N-[4-[4-(2-ethoxy-4-propan-2-ylphenyl)piperidin-1-yl]butyl]benzamide.
What is the SMILES notation for 4-[(4-chlorobenzoyl)amino]-N-[4-[4-(2-ethoxy-4-propan-2-ylphenyl)piperidin-1-yl]butyl]benzamide?
The canonical SMILES for 4-[(4-chlorobenzoyl)amino]-N-[4-[4-(2-ethoxy-4-propan-2-ylphenyl)piperidin-1-yl]butyl]benzamide is CCOc1cc(C(C)C)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-propan-2-ylphenyl)piperidin-1-yl]butyl]benzamide?
The InChIKey is QNMBDGQHUGEDDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42ClN3O3/c1-4-41-32-23-28(24(2)3)11-16-31(32)25-17-21-38(22-18-25)20-6-5-19-36-33(39)26-9-14-30(15-10-26)37-34(40)27-7-12-29(35)13-8-27/h7-16,23-25H,4-6,17-22H2,1-3H3,(H,36,39)(H,37,40).
What are the key properties of 4-[(4-chlorobenzoyl)amino]-N-[4-[4-(2-ethoxy-4-propan-2-ylphenyl)piperidin-1-yl]butyl]benzamide?
4-[(4-chlorobenzoyl)amino]-N-[4-[4-(2-ethoxy-4-propan-2-ylphenyl)piperidin-1-yl]butyl]benzamide has a molecular weight of 576.18 g/mol, XLogP of 7.50, 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-propan-2-ylphenyl)piperidin-1-yl]butyl]benzamide is sourced from PubChem (CID 10144749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).