N-[4-(4-chloroanilino)-4-oxobutyl]-3,4,5-triethoxybenzamide

C23H29ClN2O5 — CID 55862973

IUPACN-[4-(4-chloroanilino)-4-oxobutyl]-3,4,5-triethoxybenzamide
SMILESCCOc1cc(C(=O)NCCCC(=O)Nc2ccc(Cl)cc2)cc(OCC)c1OCC
InChIInChI=1S/C23H29ClN2O5/c1-4-29-19-14-16(15-20(30-5-2)22(19)31-6-3)23(28)25-13-7-8-21(27)26-18-11-9-17(24)10-12-18/h9-12,14-15H,4-8,13H2,1-3H3,(H,25,28)(H,26,27)
InChIKeyDXAOPWNIXMLBMO-UHFFFAOYSA-N
MW448.95 g/mol
LogP4.68
Rot. Bonds12

About N-[4-(4-chloroanilino)-4-oxobutyl]-3,4,5-triethoxybenzamide

N-[4-(4-chloroanilino)-4-oxobutyl]-3,4,5-triethoxybenzamide (PubChem CID 55862973) has the molecular formula C23H29ClN2O5 and a molecular weight of 448.95 g/mol. Its IUPAC name is N-[4-(4-chloroanilino)-4-oxobutyl]-3,4,5-triethoxybenzamide.

Molecular Properties

Compound NameN-[4-(4-chloroanilino)-4-oxobutyl]-3,4,5-triethoxybenzamide
PubChem CID55862973
Molecular FormulaC23H29ClN2O5
Molecular Weight448.95 g/mol
Exact Mass448.18
IUPAC NameN-[4-(4-chloroanilino)-4-oxobutyl]-3,4,5-triethoxybenzamide
SMILESCCOc1cc(C(=O)NCCCC(=O)Nc2ccc(Cl)cc2)cc(OCC)c1OCC
InChIInChI=1S/C23H29ClN2O5/c1-4-29-19-14-16(15-20(30-5-2)22(19)31-6-3)23(28)25-13-7-8-21(27)26-18-11-9-17(24)10-12-18/h9-12,14-15H,4-8,13H2,1-3H3,(H,25,28)(H,26,27)
InChIKeyDXAOPWNIXMLBMO-UHFFFAOYSA-N
XLogP4.68
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.95
LogP ≤ 54.68
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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Related Compounds

N-[4-(4-chlorophenoxy)butyl]-3,4,5-triethoxybenzamide
CID 16571870
N-[4-(4-chloroanilino)-4-oxobutyl]-3,5-bis(trifluoromethyl)benzamide
CID 46225306
methyl 4-[3-[(4-chlorobenzoyl)amino]propanoylamino]benzoate
CID 7741241
2-ethoxy-N-[4-[4-(methylcarbamoyl)anilino]-4-oxobutyl]benzamide
CID 9091546
4-chloro-N-[4-(ethoxyamino)-4-oxobutyl]benzamide
CID 18169010
4-[4-(2,4-dichlorophenoxy)butanoylamino]-N-(2-methoxyethyl)benzamide
CID 17218213
4-chloro-N-[3-(3-chloro-4-methoxyanilino)-3-oxopropyl]benzamide
CID 7934807
4-butoxy-3-chloro-N-(4-chlorophenyl)-5-ethoxybenzamide
CID 7900588
N,N'-bis[4-(butylcarbamoyl)phenyl]pentanediamide
CID 17195941
N,N'-bis[4-(butylcarbamoyl)phenyl]hexanediamide
CID 17195940
N-[3-(4-bromoanilino)-3-oxopropyl]-4-chlorobenzamide
CID 7946251
4-chloro-N-[3-(4-methylsulfanylanilino)-3-oxopropyl]benzamide
CID 9153985

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chloroanilino)-4-oxobutyl]-3,4,5-triethoxybenzamide?
The IUPAC name of N-[4-(4-chloroanilino)-4-oxobutyl]-3,4,5-triethoxybenzamide (CID 55862973) is N-[4-(4-chloroanilino)-4-oxobutyl]-3,4,5-triethoxybenzamide.
What is the SMILES notation for N-[4-(4-chloroanilino)-4-oxobutyl]-3,4,5-triethoxybenzamide?
The canonical SMILES for N-[4-(4-chloroanilino)-4-oxobutyl]-3,4,5-triethoxybenzamide is CCOc1cc(C(=O)NCCCC(=O)Nc2ccc(Cl)cc2)cc(OCC)c1OCC.
What is the InChIKey of N-[4-(4-chloroanilino)-4-oxobutyl]-3,4,5-triethoxybenzamide?
The InChIKey is DXAOPWNIXMLBMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN2O5/c1-4-29-19-14-16(15-20(30-5-2)22(19)31-6-3)23(28)25-13-7-8-21(27)26-18-11-9-17(24)10-12-18/h9-12,14-15H,4-8,13H2,1-3H3,(H,25,28)(H,26,27).
What are the key properties of N-[4-(4-chloroanilino)-4-oxobutyl]-3,4,5-triethoxybenzamide?
N-[4-(4-chloroanilino)-4-oxobutyl]-3,4,5-triethoxybenzamide has a molecular weight of 448.95 g/mol, XLogP of 4.68, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chloroanilino)-4-oxobutyl]-3,4,5-triethoxybenzamide is sourced from PubChem (CID 55862973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).