4-[(4-chlorobenzoyl)amino]-N-[4-[4-[4-(2-methoxyethoxy)-2,5-dimethylphenyl]piperidin-1-yl]butyl]benzamide

C34H42ClN3O4 — CID 44532389

IUPAC4-[(4-chlorobenzoyl)amino]-N-[4-[4-[4-(2-methoxyethoxy)-2,5-dimethylphenyl]piperidin-1-yl]butyl]benzamide
SMILESCOCCOc1cc(C)c(C2CCN(CCCCNC(=O)c3ccc(NC(=O)c4ccc(Cl)cc4)cc3)CC2)cc1C
InChIInChI=1S/C34H42ClN3O4/c1-24-23-32(42-21-20-41-3)25(2)22-31(24)26-14-18-38(19-15-26)17-5-4-16-36-33(39)27-8-12-30(13-9-27)37-34(40)28-6-10-29(35)11-7-28/h6-13,22-23,26H,4-5,14-21H2,1-3H3,(H,36,39)(H,37,40)
InChIKeyOYIIGYQEVBVQGG-UHFFFAOYSA-N
MW592.18 g/mol
LogP6.62
Rot. Bonds13

About 4-[(4-chlorobenzoyl)amino]-N-[4-[4-[4-(2-methoxyethoxy)-2,5-dimethylphenyl]piperidin-1-yl]butyl]benzamide

4-[(4-chlorobenzoyl)amino]-N-[4-[4-[4-(2-methoxyethoxy)-2,5-dimethylphenyl]piperidin-1-yl]butyl]benzamide (PubChem CID 44532389) has the molecular formula C34H42ClN3O4 and a molecular weight of 592.18 g/mol. Its IUPAC name is 4-[(4-chlorobenzoyl)amino]-N-[4-[4-[4-(2-methoxyethoxy)-2,5-dimethylphenyl]piperidin-1-yl]butyl]benzamide.

Molecular Properties

Compound Name4-[(4-chlorobenzoyl)amino]-N-[4-[4-[4-(2-methoxyethoxy)-2,5-dimethylphenyl]piperidin-1-yl]butyl]benzamide
PubChem CID44532389
Molecular FormulaC34H42ClN3O4
Molecular Weight592.18 g/mol
Exact Mass591.29
IUPAC Name4-[(4-chlorobenzoyl)amino]-N-[4-[4-[4-(2-methoxyethoxy)-2,5-dimethylphenyl]piperidin-1-yl]butyl]benzamide
SMILESCOCCOc1cc(C)c(C2CCN(CCCCNC(=O)c3ccc(NC(=O)c4ccc(Cl)cc4)cc3)CC2)cc1C
InChIInChI=1S/C34H42ClN3O4/c1-24-23-32(42-21-20-41-3)25(2)22-31(24)26-14-18-38(19-15-26)17-5-4-16-36-33(39)27-8-12-30(13-9-27)37-34(40)28-6-10-29(35)11-7-28/h6-13,22-23,26H,4-5,14-21H2,1-3H3,(H,36,39)(H,37,40)
InChIKeyOYIIGYQEVBVQGG-UHFFFAOYSA-N
XLogP6.62
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.18
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[4-(2-methoxyethoxy)-2,5-dimethylphenyl]piperidin-1-yl]butyl]benzamide?
The IUPAC name of 4-[(4-chlorobenzoyl)amino]-N-[4-[4-[4-(2-methoxyethoxy)-2,5-dimethylphenyl]piperidin-1-yl]butyl]benzamide (CID 44532389) is 4-[(4-chlorobenzoyl)amino]-N-[4-[4-[4-(2-methoxyethoxy)-2,5-dimethylphenyl]piperidin-1-yl]butyl]benzamide.
What is the SMILES notation for 4-[(4-chlorobenzoyl)amino]-N-[4-[4-[4-(2-methoxyethoxy)-2,5-dimethylphenyl]piperidin-1-yl]butyl]benzamide?
The canonical SMILES for 4-[(4-chlorobenzoyl)amino]-N-[4-[4-[4-(2-methoxyethoxy)-2,5-dimethylphenyl]piperidin-1-yl]butyl]benzamide is COCCOc1cc(C)c(C2CCN(CCCCNC(=O)c3ccc(NC(=O)c4ccc(Cl)cc4)cc3)CC2)cc1C.
What is the InChIKey of 4-[(4-chlorobenzoyl)amino]-N-[4-[4-[4-(2-methoxyethoxy)-2,5-dimethylphenyl]piperidin-1-yl]butyl]benzamide?
The InChIKey is OYIIGYQEVBVQGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42ClN3O4/c1-24-23-32(42-21-20-41-3)25(2)22-31(24)26-14-18-38(19-15-26)17-5-4-16-36-33(39)27-8-12-30(13-9-27)37-34(40)28-6-10-29(35)11-7-28/h6-13,22-23,26H,4-5,14-21H2,1-3H3,(H,36,39)(H,37,40).
What are the key properties of 4-[(4-chlorobenzoyl)amino]-N-[4-[4-[4-(2-methoxyethoxy)-2,5-dimethylphenyl]piperidin-1-yl]butyl]benzamide?
4-[(4-chlorobenzoyl)amino]-N-[4-[4-[4-(2-methoxyethoxy)-2,5-dimethylphenyl]piperidin-1-yl]butyl]benzamide has a molecular weight of 592.18 g/mol, XLogP of 6.62, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorobenzoyl)amino]-N-[4-[4-[4-(2-methoxyethoxy)-2,5-dimethylphenyl]piperidin-1-yl]butyl]benzamide is sourced from PubChem (CID 44532389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).