5-[1-[2-tert-butyl-5-(methylcarbamoyl)anilino]-1-oxooctan-3-yl]-2,4-dimethoxybenzamide

C29H41N3O5 — CID 70284419

IUPAC5-[1-[2-tert-butyl-5-(methylcarbamoyl)anilino]-1-oxooctan-3-yl]-2,4-dimethoxybenzamide
SMILESCCCCCC(CC(=O)Nc1cc(C(=O)NC)ccc1C(C)(C)C)c1cc(C(N)=O)c(OC)cc1OC
InChIInChI=1S/C29H41N3O5/c1-8-9-10-11-18(20-16-21(27(30)34)25(37-7)17-24(20)36-6)15-26(33)32-23-14-19(28(35)31-5)12-13-22(23)29(2,3)4/h12-14,16-18H,8-11,15H2,1-7H3,(H2,30,34)(H,31,35)(H,32,33)
InChIKeyJGHSGARXVQBWIF-UHFFFAOYSA-N
MW511.66 g/mol
LogP5.15
Rot. Bonds12

About 5-[1-[2-tert-butyl-5-(methylcarbamoyl)anilino]-1-oxooctan-3-yl]-2,4-dimethoxybenzamide

5-[1-[2-tert-butyl-5-(methylcarbamoyl)anilino]-1-oxooctan-3-yl]-2,4-dimethoxybenzamide (PubChem CID 70284419) has the molecular formula C29H41N3O5 and a molecular weight of 511.66 g/mol. Its IUPAC name is 5-[1-[2-tert-butyl-5-(methylcarbamoyl)anilino]-1-oxooctan-3-yl]-2,4-dimethoxybenzamide.

Molecular Properties

Compound Name5-[1-[2-tert-butyl-5-(methylcarbamoyl)anilino]-1-oxooctan-3-yl]-2,4-dimethoxybenzamide
PubChem CID70284419
Molecular FormulaC29H41N3O5
Molecular Weight511.66 g/mol
Exact Mass511.30
IUPAC Name5-[1-[2-tert-butyl-5-(methylcarbamoyl)anilino]-1-oxooctan-3-yl]-2,4-dimethoxybenzamide
SMILESCCCCCC(CC(=O)Nc1cc(C(=O)NC)ccc1C(C)(C)C)c1cc(C(N)=O)c(OC)cc1OC
InChIInChI=1S/C29H41N3O5/c1-8-9-10-11-18(20-16-21(27(30)34)25(37-7)17-24(20)36-6)15-26(33)32-23-14-19(28(35)31-5)12-13-22(23)29(2,3)4/h12-14,16-18H,8-11,15H2,1-7H3,(H2,30,34)(H,31,35)(H,32,33)
InChIKeyJGHSGARXVQBWIF-UHFFFAOYSA-N
XLogP5.15
TPSA119.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.66
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-tert-butyl-3-[3-(4-ethoxy-2-methoxyphenyl)octanoylamino]-N-methylbenzamide
CID 70284498
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
4-tert-butyl-3-[3-(4-cyano-2-methoxyphenyl)octanoylamino]benzamide
CID 19348745
4-tert-butyl-3-[3-(2,4-dimethoxyphenyl)heptanoylamino]benzamide
CID 19348764
N-[2-tert-butyl-5-[3-(methylamino)-3-oxopropyl]phenyl]-3-(2,4,5-trimethoxyphenyl)octanamide
CID 19348484
4-tert-butyl-3-[3-(2,4-dimethoxyphenyl)nonanoylamino]-N-(2-methoxyethyl)benzamide
CID 70288003
4-tert-butyl-3-[3-(2-methoxy-3-methylphenyl)octanoylamino]benzamide
CID 139799216
methyl 4-tert-butyl-3-[3-(2,3,4-trimethoxyphenyl)octanoylamino]benzoate
CID 139784333
4-tert-butyl-3-[3-[5-chloro-2-methoxy-4-(3-methoxypropoxy)phenyl]heptanoylamino]benzoic acid
CID 19348654
N-[5-(aminomethyl)-2-tert-butylphenyl]-3-(2,4-dimethoxyphenyl)octanamide
CID 19348478
4-tert-butyl-3-[3-(2,6-dimethoxyphenyl)octanoylamino]-N-pyridin-4-ylbenzamide
CID 19348741

Frequently Asked Questions

What is the IUPAC name of 5-[1-[2-tert-butyl-5-(methylcarbamoyl)anilino]-1-oxooctan-3-yl]-2,4-dimethoxybenzamide?
The IUPAC name of 5-[1-[2-tert-butyl-5-(methylcarbamoyl)anilino]-1-oxooctan-3-yl]-2,4-dimethoxybenzamide (CID 70284419) is 5-[1-[2-tert-butyl-5-(methylcarbamoyl)anilino]-1-oxooctan-3-yl]-2,4-dimethoxybenzamide.
What is the SMILES notation for 5-[1-[2-tert-butyl-5-(methylcarbamoyl)anilino]-1-oxooctan-3-yl]-2,4-dimethoxybenzamide?
The canonical SMILES for 5-[1-[2-tert-butyl-5-(methylcarbamoyl)anilino]-1-oxooctan-3-yl]-2,4-dimethoxybenzamide is CCCCCC(CC(=O)Nc1cc(C(=O)NC)ccc1C(C)(C)C)c1cc(C(N)=O)c(OC)cc1OC.
What is the InChIKey of 5-[1-[2-tert-butyl-5-(methylcarbamoyl)anilino]-1-oxooctan-3-yl]-2,4-dimethoxybenzamide?
The InChIKey is JGHSGARXVQBWIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N3O5/c1-8-9-10-11-18(20-16-21(27(30)34)25(37-7)17-24(20)36-6)15-26(33)32-23-14-19(28(35)31-5)12-13-22(23)29(2,3)4/h12-14,16-18H,8-11,15H2,1-7H3,(H2,30,34)(H,31,35)(H,32,33).
What are the key properties of 5-[1-[2-tert-butyl-5-(methylcarbamoyl)anilino]-1-oxooctan-3-yl]-2,4-dimethoxybenzamide?
5-[1-[2-tert-butyl-5-(methylcarbamoyl)anilino]-1-oxooctan-3-yl]-2,4-dimethoxybenzamide has a molecular weight of 511.66 g/mol, XLogP of 5.15, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[2-tert-butyl-5-(methylcarbamoyl)anilino]-1-oxooctan-3-yl]-2,4-dimethoxybenzamide is sourced from PubChem (CID 70284419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).