N-[2-amino-6-[2-(3-amino-2,2-dimethylpropoxy)-4-tert-butylbenzoyl]phenyl]-4-methoxybenzamide

C30H37N3O4 — CID 68545589

IUPACN-[2-amino-6-[2-(3-amino-2,2-dimethylpropoxy)-4-tert-butylbenzoyl]phenyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2c(N)cccc2C(=O)c2ccc(C(C)(C)C)cc2OCC(C)(C)CN)cc1
InChIInChI=1S/C30H37N3O4/c1-29(2,3)20-12-15-22(25(16-20)37-18-30(4,5)17-31)27(34)23-8-7-9-24(32)26(23)33-28(35)19-10-13-21(36-6)14-11-19/h7-16H,17-18,31-32H2,1-6H3,(H,33,35)
InChIKeyOXJRFAUPJSISOL-UHFFFAOYSA-N
MW503.64 g/mol
LogP5.42
Rot. Bonds9

About N-[2-amino-6-[2-(3-amino-2,2-dimethylpropoxy)-4-tert-butylbenzoyl]phenyl]-4-methoxybenzamide

N-[2-amino-6-[2-(3-amino-2,2-dimethylpropoxy)-4-tert-butylbenzoyl]phenyl]-4-methoxybenzamide (PubChem CID 68545589) has the molecular formula C30H37N3O4 and a molecular weight of 503.64 g/mol. Its IUPAC name is N-[2-amino-6-[2-(3-amino-2,2-dimethylpropoxy)-4-tert-butylbenzoyl]phenyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[2-amino-6-[2-(3-amino-2,2-dimethylpropoxy)-4-tert-butylbenzoyl]phenyl]-4-methoxybenzamide
PubChem CID68545589
Molecular FormulaC30H37N3O4
Molecular Weight503.64 g/mol
Exact Mass503.28
IUPAC NameN-[2-amino-6-[2-(3-amino-2,2-dimethylpropoxy)-4-tert-butylbenzoyl]phenyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2c(N)cccc2C(=O)c2ccc(C(C)(C)C)cc2OCC(C)(C)CN)cc1
InChIInChI=1S/C30H37N3O4/c1-29(2,3)20-12-15-22(25(16-20)37-18-30(4,5)17-31)27(34)23-8-7-9-24(32)26(23)33-28(35)19-10-13-21(36-6)14-11-19/h7-16H,17-18,31-32H2,1-6H3,(H,33,35)
InChIKeyOXJRFAUPJSISOL-UHFFFAOYSA-N
XLogP5.42
TPSA116.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.64
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-amino-6-(2-butoxy-4-methoxybenzoyl)phenyl]-4-methoxybenzamide
CID 69360071
tert-butyl N-[3-[2-[3-amino-2-[(4-methoxybenzoyl)amino]benzoyl]-5-phenylmethoxyphenoxy]propyl]carbamate
CID 68549364
N-[2-amino-6-[4-(dimethylamino)benzoyl]phenyl]-4-methoxybenzamide
CID 70032488
N-[4-(1-amino-2-methylpropan-2-yl)phenyl]-4-methoxybenzamide
CID 14698593
N-(2-amino-6-chlorophenyl)-4-tert-butylbenzamide
CID 62083724
N-(2-amino-6-methylphenyl)-3,4-dimethoxybenzamide
CID 43330049
N-(2-amino-6-chlorophenyl)-3,4-dimethoxybenzamide
CID 62084435
N-(4-amino-2,6-dichlorophenyl)-4-methoxybenzamide
CID 16774813
N-(4-amino-2-bromo-6-methoxyphenyl)-4-methoxybenzamide
CID 100828622
N-(5-tert-butyl-2-methoxyphenyl)-3-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]benzamide
CID 16546421
N-(3-amino-4-ethoxyphenyl)-4-methoxybenzamide
CID 23464410
4-tert-butyl-N-[3-[[2-(3,5-dimethoxyphenoxy)acetyl]amino]phenyl]benzamide
CID 46772125

Frequently Asked Questions

What is the IUPAC name of N-[2-amino-6-[2-(3-amino-2,2-dimethylpropoxy)-4-tert-butylbenzoyl]phenyl]-4-methoxybenzamide?
The IUPAC name of N-[2-amino-6-[2-(3-amino-2,2-dimethylpropoxy)-4-tert-butylbenzoyl]phenyl]-4-methoxybenzamide (CID 68545589) is N-[2-amino-6-[2-(3-amino-2,2-dimethylpropoxy)-4-tert-butylbenzoyl]phenyl]-4-methoxybenzamide.
What is the SMILES notation for N-[2-amino-6-[2-(3-amino-2,2-dimethylpropoxy)-4-tert-butylbenzoyl]phenyl]-4-methoxybenzamide?
The canonical SMILES for N-[2-amino-6-[2-(3-amino-2,2-dimethylpropoxy)-4-tert-butylbenzoyl]phenyl]-4-methoxybenzamide is COc1ccc(C(=O)Nc2c(N)cccc2C(=O)c2ccc(C(C)(C)C)cc2OCC(C)(C)CN)cc1.
What is the InChIKey of N-[2-amino-6-[2-(3-amino-2,2-dimethylpropoxy)-4-tert-butylbenzoyl]phenyl]-4-methoxybenzamide?
The InChIKey is OXJRFAUPJSISOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O4/c1-29(2,3)20-12-15-22(25(16-20)37-18-30(4,5)17-31)27(34)23-8-7-9-24(32)26(23)33-28(35)19-10-13-21(36-6)14-11-19/h7-16H,17-18,31-32H2,1-6H3,(H,33,35).
What are the key properties of N-[2-amino-6-[2-(3-amino-2,2-dimethylpropoxy)-4-tert-butylbenzoyl]phenyl]-4-methoxybenzamide?
N-[2-amino-6-[2-(3-amino-2,2-dimethylpropoxy)-4-tert-butylbenzoyl]phenyl]-4-methoxybenzamide has a molecular weight of 503.64 g/mol, XLogP of 5.42, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-6-[2-(3-amino-2,2-dimethylpropoxy)-4-tert-butylbenzoyl]phenyl]-4-methoxybenzamide is sourced from PubChem (CID 68545589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).