4-tert-butyl-3-[3-(4-ethoxy-2-methoxyphenyl)octanoylamino]-N-methylbenzamide

C29H42N2O4 — CID 70284498

IUPAC4-tert-butyl-3-[3-(4-ethoxy-2-methoxyphenyl)octanoylamino]-N-methylbenzamide
SMILESCCCCCC(CC(=O)Nc1cc(C(=O)NC)ccc1C(C)(C)C)c1ccc(OCC)cc1OC
InChIInChI=1S/C29H42N2O4/c1-8-10-11-12-20(23-15-14-22(35-9-2)19-26(23)34-7)18-27(32)31-25-17-21(28(33)30-6)13-16-24(25)29(3,4)5/h13-17,19-20H,8-12,18H2,1-7H3,(H,30,33)(H,31,32)
InChIKeyNKAHLKLZYRNVIV-UHFFFAOYSA-N
MW482.67 g/mol
LogP6.44
Rot. Bonds12

About 4-tert-butyl-3-[3-(4-ethoxy-2-methoxyphenyl)octanoylamino]-N-methylbenzamide

4-tert-butyl-3-[3-(4-ethoxy-2-methoxyphenyl)octanoylamino]-N-methylbenzamide (PubChem CID 70284498) has the molecular formula C29H42N2O4 and a molecular weight of 482.67 g/mol. Its IUPAC name is 4-tert-butyl-3-[3-(4-ethoxy-2-methoxyphenyl)octanoylamino]-N-methylbenzamide.

Molecular Properties

Compound Name4-tert-butyl-3-[3-(4-ethoxy-2-methoxyphenyl)octanoylamino]-N-methylbenzamide
PubChem CID70284498
Molecular FormulaC29H42N2O4
Molecular Weight482.67 g/mol
Exact Mass482.31
IUPAC Name4-tert-butyl-3-[3-(4-ethoxy-2-methoxyphenyl)octanoylamino]-N-methylbenzamide
SMILESCCCCCC(CC(=O)Nc1cc(C(=O)NC)ccc1C(C)(C)C)c1ccc(OCC)cc1OC
InChIInChI=1S/C29H42N2O4/c1-8-10-11-12-20(23-15-14-22(35-9-2)19-26(23)34-7)18-27(32)31-25-17-21(28(33)30-6)13-16-24(25)29(3,4)5/h13-17,19-20H,8-12,18H2,1-7H3,(H,30,33)(H,31,32)
InChIKeyNKAHLKLZYRNVIV-UHFFFAOYSA-N
XLogP6.44
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.67
LogP ≤ 56.44
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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Related Compounds

4-tert-butyl-3-[3-(2,4-dimethoxyphenyl)nonanoylamino]-N-(2-methoxyethyl)benzamide
CID 70288003
5-[1-[2-tert-butyl-5-(methylcarbamoyl)anilino]-1-oxooctan-3-yl]-2,4-dimethoxybenzamide
CID 70284419
4-tert-butyl-3-[3-(2,4-dimethoxyphenyl)heptanoylamino]benzamide
CID 19348764
N-[5-(aminomethyl)-2-tert-butylphenyl]-3-(2,4-dimethoxyphenyl)octanamide
CID 19348478
4-tert-butyl-3-[3-(4-cyano-2-methoxyphenyl)octanoylamino]benzamide
CID 19348745
methyl 4-tert-butyl-3-[3-(2,3,4-trimethoxyphenyl)octanoylamino]benzoate
CID 139784333
4-tert-butyl-3-[3-(5-chloro-2,4-dimethoxyphenyl)octanoylamino]benzamide
CID 19348673
3-[3-(5-bromo-2,4-dimethoxyphenyl)octanoylamino]-4-tert-butylbenzamide
CID 19348476
N-[2-tert-butyl-5-[3-(methylamino)-3-oxopropyl]phenyl]-3-(2,4,5-trimethoxyphenyl)octanamide
CID 19348484
4-tert-butyl-3-[3-[5-chloro-2-methoxy-4-(3-methoxypropoxy)phenyl]heptanoylamino]benzoic acid
CID 19348654
methyl 4-tert-butyl-3-[[3-(2,4-dimethoxyphenyl)-5-methylhexanoyl]amino]benzoate
CID 139784349
4-tert-butyl-3-[3-(2,6-dimethoxyphenyl)octanoylamino]-N-pyridin-4-ylbenzamide
CID 19348741

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-[3-(4-ethoxy-2-methoxyphenyl)octanoylamino]-N-methylbenzamide?
The IUPAC name of 4-tert-butyl-3-[3-(4-ethoxy-2-methoxyphenyl)octanoylamino]-N-methylbenzamide (CID 70284498) is 4-tert-butyl-3-[3-(4-ethoxy-2-methoxyphenyl)octanoylamino]-N-methylbenzamide.
What is the SMILES notation for 4-tert-butyl-3-[3-(4-ethoxy-2-methoxyphenyl)octanoylamino]-N-methylbenzamide?
The canonical SMILES for 4-tert-butyl-3-[3-(4-ethoxy-2-methoxyphenyl)octanoylamino]-N-methylbenzamide is CCCCCC(CC(=O)Nc1cc(C(=O)NC)ccc1C(C)(C)C)c1ccc(OCC)cc1OC.
What is the InChIKey of 4-tert-butyl-3-[3-(4-ethoxy-2-methoxyphenyl)octanoylamino]-N-methylbenzamide?
The InChIKey is NKAHLKLZYRNVIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N2O4/c1-8-10-11-12-20(23-15-14-22(35-9-2)19-26(23)34-7)18-27(32)31-25-17-21(28(33)30-6)13-16-24(25)29(3,4)5/h13-17,19-20H,8-12,18H2,1-7H3,(H,30,33)(H,31,32).
What are the key properties of 4-tert-butyl-3-[3-(4-ethoxy-2-methoxyphenyl)octanoylamino]-N-methylbenzamide?
4-tert-butyl-3-[3-(4-ethoxy-2-methoxyphenyl)octanoylamino]-N-methylbenzamide has a molecular weight of 482.67 g/mol, XLogP of 6.44, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-[3-(4-ethoxy-2-methoxyphenyl)octanoylamino]-N-methylbenzamide is sourced from PubChem (CID 70284498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).