N-[4-(4-chlorophenoxy)butyl]-3,4,5-triethoxybenzamide

C23H30ClNO5 — CID 16571870

IUPACN-[4-(4-chlorophenoxy)butyl]-3,4,5-triethoxybenzamide
SMILESCCOc1cc(C(=O)NCCCCOc2ccc(Cl)cc2)cc(OCC)c1OCC
InChIInChI=1S/C23H30ClNO5/c1-4-27-20-15-17(16-21(28-5-2)22(20)29-6-3)23(26)25-13-7-8-14-30-19-11-9-18(24)10-12-19/h9-12,15-16H,4-8,13-14H2,1-3H3,(H,25,26)
InChIKeyMXNKXOZXJZHQPJ-UHFFFAOYSA-N
MW435.95 g/mol
LogP5.13
Rot. Bonds13

About N-[4-(4-chlorophenoxy)butyl]-3,4,5-triethoxybenzamide

N-[4-(4-chlorophenoxy)butyl]-3,4,5-triethoxybenzamide (PubChem CID 16571870) has the molecular formula C23H30ClNO5 and a molecular weight of 435.95 g/mol. Its IUPAC name is N-[4-(4-chlorophenoxy)butyl]-3,4,5-triethoxybenzamide.

Molecular Properties

Compound NameN-[4-(4-chlorophenoxy)butyl]-3,4,5-triethoxybenzamide
PubChem CID16571870
Molecular FormulaC23H30ClNO5
Molecular Weight435.95 g/mol
Exact Mass435.18
IUPAC NameN-[4-(4-chlorophenoxy)butyl]-3,4,5-triethoxybenzamide
SMILESCCOc1cc(C(=O)NCCCCOc2ccc(Cl)cc2)cc(OCC)c1OCC
InChIInChI=1S/C23H30ClNO5/c1-4-27-20-15-17(16-21(28-5-2)22(20)29-6-3)23(26)25-13-7-8-14-30-19-11-9-18(24)10-12-19/h9-12,15-16H,4-8,13-14H2,1-3H3,(H,25,26)
InChIKeyMXNKXOZXJZHQPJ-UHFFFAOYSA-N
XLogP5.13
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.95
LogP ≤ 55.13
H-Bond Donors ≤ 51
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-chloroanilino)-4-oxobutyl]-3,4,5-triethoxybenzamide
CID 55862973
N-[4-(4-chlorophenoxy)butyl]-4-(dimethylamino)benzamide
CID 24552497
N-[2-(4-chlorophenoxy)ethyl]-3,4,5-trimethoxybenzamide
CID 2295339
N-[4-(4-chlorophenoxy)butyl]-3-iodobenzamide
CID 16567606
N-[3-[4-(4-chlorophenoxy)butylamino]-3-oxopropyl]-3-methylbenzamide
CID 18209020
ethyl 4-[2-[(4-chlorobenzoyl)amino]ethoxy]benzoate
CID 14097624
4-butoxy-N-hexadecylbenzamide
CID 4936106
4-chloro-N-[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl]benzamide
CID 9022553
(4-propoxyphenyl) 4-[(4-chlorobenzoyl)amino]butanoate
CID 26197497
N-decyl-4-ethoxybenzamide
CID 4123784
4-butoxy-3-chloro-5-ethoxy-N-(2-hydroxyethyl)benzamide
CID 78783545
4-chloro-N-[4-(4-chlorophenoxy)butyl]-3-nitrobenzamide
CID 16571869

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chlorophenoxy)butyl]-3,4,5-triethoxybenzamide?
The IUPAC name of N-[4-(4-chlorophenoxy)butyl]-3,4,5-triethoxybenzamide (CID 16571870) is N-[4-(4-chlorophenoxy)butyl]-3,4,5-triethoxybenzamide.
What is the SMILES notation for N-[4-(4-chlorophenoxy)butyl]-3,4,5-triethoxybenzamide?
The canonical SMILES for N-[4-(4-chlorophenoxy)butyl]-3,4,5-triethoxybenzamide is CCOc1cc(C(=O)NCCCCOc2ccc(Cl)cc2)cc(OCC)c1OCC.
What is the InChIKey of N-[4-(4-chlorophenoxy)butyl]-3,4,5-triethoxybenzamide?
The InChIKey is MXNKXOZXJZHQPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClNO5/c1-4-27-20-15-17(16-21(28-5-2)22(20)29-6-3)23(26)25-13-7-8-14-30-19-11-9-18(24)10-12-19/h9-12,15-16H,4-8,13-14H2,1-3H3,(H,25,26).
What are the key properties of N-[4-(4-chlorophenoxy)butyl]-3,4,5-triethoxybenzamide?
N-[4-(4-chlorophenoxy)butyl]-3,4,5-triethoxybenzamide has a molecular weight of 435.95 g/mol, XLogP of 5.13, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chlorophenoxy)butyl]-3,4,5-triethoxybenzamide is sourced from PubChem (CID 16571870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).