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

C37H42N2O4 — CID 18890174

IUPAC4-tert-butyl-N-[[(4-tert-butylbenzoyl)amino]-(4-methoxy-3-phenylmethoxyphenyl)methyl]benzamide
SMILESCOc1ccc(C(NC(=O)c2ccc(C(C)(C)C)cc2)NC(=O)c2ccc(C(C)(C)C)cc2)cc1OCc1ccccc1
InChIInChI=1S/C37H42N2O4/c1-36(2,3)29-18-13-26(14-19-29)34(40)38-33(39-35(41)27-15-20-30(21-16-27)37(4,5)6)28-17-22-31(42-7)32(23-28)43-24-25-11-9-8-10-12-25/h8-23,33H,24H2,1-7H3,(H,38,40)(H,39,41)
InChIKeyBNXKLLVVXZXSJW-UHFFFAOYSA-N
MW578.75 g/mol
LogP7.73
Rot. Bonds9

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

4-tert-butyl-N-[[(4-tert-butylbenzoyl)amino]-(4-methoxy-3-phenylmethoxyphenyl)methyl]benzamide (PubChem CID 18890174) has the molecular formula C37H42N2O4 and a molecular weight of 578.75 g/mol. Its IUPAC name is 4-tert-butyl-N-[[(4-tert-butylbenzoyl)amino]-(4-methoxy-3-phenylmethoxyphenyl)methyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[[(4-tert-butylbenzoyl)amino]-(4-methoxy-3-phenylmethoxyphenyl)methyl]benzamide
PubChem CID18890174
Molecular FormulaC37H42N2O4
Molecular Weight578.75 g/mol
Exact Mass578.31
IUPAC Name4-tert-butyl-N-[[(4-tert-butylbenzoyl)amino]-(4-methoxy-3-phenylmethoxyphenyl)methyl]benzamide
SMILESCOc1ccc(C(NC(=O)c2ccc(C(C)(C)C)cc2)NC(=O)c2ccc(C(C)(C)C)cc2)cc1OCc1ccccc1
InChIInChI=1S/C37H42N2O4/c1-36(2,3)29-18-13-26(14-19-29)34(40)38-33(39-35(41)27-15-20-30(21-16-27)37(4,5)6)28-17-22-31(42-7)32(23-28)43-24-25-11-9-8-10-12-25/h8-23,33H,24H2,1-7H3,(H,38,40)(H,39,41)
InChIKeyBNXKLLVVXZXSJW-UHFFFAOYSA-N
XLogP7.73
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.75
LogP ≤ 57.73
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

N-[(4-methoxy-3-phenylmethoxyphenyl)-[(2-methylbenzoyl)amino]methyl]-2-methylbenzamide
CID 18890163
4-tert-butyl-N-[[(4-tert-butylbenzoyl)amino]-(3-methoxy-4-propoxyphenyl)methyl]benzamide
CID 18839441
N-[benzamido-[4-methoxy-3-(3-methylbutoxy)phenyl]methyl]benzamide
CID 18890095
N-[[(2,6-difluorobenzoyl)amino]-(3-methoxy-4-phenylmethoxyphenyl)methyl]-2,6-difluorobenzamide
CID 2421298
tert-butyl N-[(1R)-2-hydroxy-1-(4-methoxy-3-phenylmethoxyphenyl)ethyl]carbamate
CID 11428749
4-methoxy-N-methyl-3-phenylmethoxybenzamide
CID 138553454
4-tert-butyl-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]benzamide
CID 1344308
4-methoxy-3-phenylmethoxybenzamide
CID 22467475
[acetyloxy-(4-methoxy-3-phenylmethoxyphenyl)methyl] acetate
CID 101183057
4-tert-butyl-N-[1-[4-methoxy-3-(pyridin-4-ylmethoxy)anilino]-1-oxopropan-2-yl]benzamide
CID 55679486
(2S)-2-benzamido-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxypropanoic acid
CID 54568424
4-[(4-tert-butylphenyl)methoxy]-3-methoxybenzamide
CID 82186131

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[[(4-tert-butylbenzoyl)amino]-(4-methoxy-3-phenylmethoxyphenyl)methyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[[(4-tert-butylbenzoyl)amino]-(4-methoxy-3-phenylmethoxyphenyl)methyl]benzamide (CID 18890174) is 4-tert-butyl-N-[[(4-tert-butylbenzoyl)amino]-(4-methoxy-3-phenylmethoxyphenyl)methyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[[(4-tert-butylbenzoyl)amino]-(4-methoxy-3-phenylmethoxyphenyl)methyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[[(4-tert-butylbenzoyl)amino]-(4-methoxy-3-phenylmethoxyphenyl)methyl]benzamide is COc1ccc(C(NC(=O)c2ccc(C(C)(C)C)cc2)NC(=O)c2ccc(C(C)(C)C)cc2)cc1OCc1ccccc1.
What is the InChIKey of 4-tert-butyl-N-[[(4-tert-butylbenzoyl)amino]-(4-methoxy-3-phenylmethoxyphenyl)methyl]benzamide?
The InChIKey is BNXKLLVVXZXSJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42N2O4/c1-36(2,3)29-18-13-26(14-19-29)34(40)38-33(39-35(41)27-15-20-30(21-16-27)37(4,5)6)28-17-22-31(42-7)32(23-28)43-24-25-11-9-8-10-12-25/h8-23,33H,24H2,1-7H3,(H,38,40)(H,39,41).
What are the key properties of 4-tert-butyl-N-[[(4-tert-butylbenzoyl)amino]-(4-methoxy-3-phenylmethoxyphenyl)methyl]benzamide?
4-tert-butyl-N-[[(4-tert-butylbenzoyl)amino]-(4-methoxy-3-phenylmethoxyphenyl)methyl]benzamide has a molecular weight of 578.75 g/mol, XLogP of 7.73, 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]-(4-methoxy-3-phenylmethoxyphenyl)methyl]benzamide is sourced from PubChem (CID 18890174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).