4-tert-butyl-N-[[(4-tert-butylbenzoyl)amino]-(3-methoxy-4-propoxyphenyl)methyl]benzamide

C33H42N2O4 — CID 18839441

IUPAC4-tert-butyl-N-[[(4-tert-butylbenzoyl)amino]-(3-methoxy-4-propoxyphenyl)methyl]benzamide
SMILESCCCOc1ccc(C(NC(=O)c2ccc(C(C)(C)C)cc2)NC(=O)c2ccc(C(C)(C)C)cc2)cc1OC
InChIInChI=1S/C33H42N2O4/c1-9-20-39-27-19-14-24(21-28(27)38-8)29(34-30(36)22-10-15-25(16-11-22)32(2,3)4)35-31(37)23-12-17-26(18-13-23)33(5,6)7/h10-19,21,29H,9,20H2,1-8H3,(H,34,36)(H,35,37)
InChIKeyAJPMIWJMGXWSBH-UHFFFAOYSA-N
MW530.71 g/mol
LogP6.94
Rot. Bonds9

About 4-tert-butyl-N-[[(4-tert-butylbenzoyl)amino]-(3-methoxy-4-propoxyphenyl)methyl]benzamide

4-tert-butyl-N-[[(4-tert-butylbenzoyl)amino]-(3-methoxy-4-propoxyphenyl)methyl]benzamide (PubChem CID 18839441) has the molecular formula C33H42N2O4 and a molecular weight of 530.71 g/mol. Its IUPAC name is 4-tert-butyl-N-[[(4-tert-butylbenzoyl)amino]-(3-methoxy-4-propoxyphenyl)methyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[[(4-tert-butylbenzoyl)amino]-(3-methoxy-4-propoxyphenyl)methyl]benzamide
PubChem CID18839441
Molecular FormulaC33H42N2O4
Molecular Weight530.71 g/mol
Exact Mass530.31
IUPAC Name4-tert-butyl-N-[[(4-tert-butylbenzoyl)amino]-(3-methoxy-4-propoxyphenyl)methyl]benzamide
SMILESCCCOc1ccc(C(NC(=O)c2ccc(C(C)(C)C)cc2)NC(=O)c2ccc(C(C)(C)C)cc2)cc1OC
InChIInChI=1S/C33H42N2O4/c1-9-20-39-27-19-14-24(21-28(27)38-8)29(34-30(36)22-10-15-25(16-11-22)32(2,3)4)35-31(37)23-12-17-26(18-13-23)33(5,6)7/h10-19,21,29H,9,20H2,1-8H3,(H,34,36)(H,35,37)
InChIKeyAJPMIWJMGXWSBH-UHFFFAOYSA-N
XLogP6.94
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.71
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-N-[[(4-fluorobenzoyl)amino]-(4-heptoxy-3-methoxyphenyl)methyl]benzamide
CID 18839438
4-bromo-N-[[(4-bromobenzoyl)amino]-(4-heptoxy-3-methoxyphenyl)methyl]benzamide
CID 5209328
4-chloro-N-[[(4-chlorobenzoyl)amino]-(3-methoxy-4-nonoxyphenyl)methyl]benzamide
CID 18839362
4-tert-butyl-N-[[(4-tert-butylbenzoyl)amino]-(4-methoxy-3-phenylmethoxyphenyl)methyl]benzamide
CID 18890174
4-bromo-N-[[(4-bromobenzoyl)amino]-(4-ethoxy-3-methoxyphenyl)methyl]benzamide
CID 4512108
3-(3-methoxy-4-propoxyphenyl)-3-[[4-(trifluoromethyl)benzoyl]amino]propanoic acid
CID 108797098
N-[(4-heptoxy-3-methoxyphenyl)-[(4-nitrobenzoyl)amino]methyl]-4-nitrobenzamide
CID 5209334
N-[acetamido-(4-methoxy-3-propoxyphenyl)methyl]acetamide
CID 18889979
4-tert-butyl-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]benzamide
CID 1344308
4-fluoro-N-[[(4-fluorobenzoyl)amino]-[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]benzamide
CID 18839435
N-[(3-methoxy-4-propoxyphenyl)-(3-methylbutanoylamino)methyl]-3-methylbutanamide
CID 3658845
N-[(3-methoxy-4-pentoxyphenyl)-[(3-methylbenzoyl)amino]methyl]-3-methylbenzamide
CID 5245031

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[[(4-tert-butylbenzoyl)amino]-(3-methoxy-4-propoxyphenyl)methyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[[(4-tert-butylbenzoyl)amino]-(3-methoxy-4-propoxyphenyl)methyl]benzamide (CID 18839441) is 4-tert-butyl-N-[[(4-tert-butylbenzoyl)amino]-(3-methoxy-4-propoxyphenyl)methyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[[(4-tert-butylbenzoyl)amino]-(3-methoxy-4-propoxyphenyl)methyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[[(4-tert-butylbenzoyl)amino]-(3-methoxy-4-propoxyphenyl)methyl]benzamide is CCCOc1ccc(C(NC(=O)c2ccc(C(C)(C)C)cc2)NC(=O)c2ccc(C(C)(C)C)cc2)cc1OC.
What is the InChIKey of 4-tert-butyl-N-[[(4-tert-butylbenzoyl)amino]-(3-methoxy-4-propoxyphenyl)methyl]benzamide?
The InChIKey is AJPMIWJMGXWSBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N2O4/c1-9-20-39-27-19-14-24(21-28(27)38-8)29(34-30(36)22-10-15-25(16-11-22)32(2,3)4)35-31(37)23-12-17-26(18-13-23)33(5,6)7/h10-19,21,29H,9,20H2,1-8H3,(H,34,36)(H,35,37).
What are the key properties of 4-tert-butyl-N-[[(4-tert-butylbenzoyl)amino]-(3-methoxy-4-propoxyphenyl)methyl]benzamide?
4-tert-butyl-N-[[(4-tert-butylbenzoyl)amino]-(3-methoxy-4-propoxyphenyl)methyl]benzamide has a molecular weight of 530.71 g/mol, XLogP of 6.94, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[[(4-tert-butylbenzoyl)amino]-(3-methoxy-4-propoxyphenyl)methyl]benzamide is sourced from PubChem (CID 18839441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).