N-[3-methoxy-4-[2-(2-oxoethenyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide

C28H26N2O4 — CID 142634290

IUPACN-[3-methoxy-4-[2-(2-oxoethenyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide
SMILESCOc1cc(NC(=O)c2ccccc2C)ccc1C(=O)N1c2ccccc2CCCC1C=C=O
InChIInChI=1S/C28H26N2O4/c1-19-8-3-5-12-23(19)27(32)29-21-14-15-24(26(18-21)34-2)28(33)30-22(16-17-31)11-7-10-20-9-4-6-13-25(20)30/h3-6,8-9,12-16,18,22H,7,10-11H2,1-2H3,(H,29,32)
InChIKeyWKXMNHUFGXSVTP-UHFFFAOYSA-N
MW454.53 g/mol
LogP5.00
Rot. Bonds5

About N-[3-methoxy-4-[2-(2-oxoethenyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide

N-[3-methoxy-4-[2-(2-oxoethenyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide (PubChem CID 142634290) has the molecular formula C28H26N2O4 and a molecular weight of 454.53 g/mol. Its IUPAC name is N-[3-methoxy-4-[2-(2-oxoethenyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[3-methoxy-4-[2-(2-oxoethenyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide
PubChem CID142634290
Molecular FormulaC28H26N2O4
Molecular Weight454.53 g/mol
Exact Mass454.19
IUPAC NameN-[3-methoxy-4-[2-(2-oxoethenyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide
SMILESCOc1cc(NC(=O)c2ccccc2C)ccc1C(=O)N1c2ccccc2CCCC1C=C=O
InChIInChI=1S/C28H26N2O4/c1-19-8-3-5-12-23(19)27(32)29-21-14-15-24(26(18-21)34-2)28(33)30-22(16-17-31)11-7-10-20-9-4-6-13-25(20)30/h3-6,8-9,12-16,18,22H,7,10-11H2,1-2H3,(H,29,32)
InChIKeyWKXMNHUFGXSVTP-UHFFFAOYSA-N
XLogP5.00
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[7-chloro-4-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]-2-methylbenzamide
CID 70061668
2-chloro-N-[4-[7-chloro-2-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]benzamide
CID 22071657
N-[4-[7-chloro-5-(2-pyrrolidin-1-ylethoxy)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]-2-methylbenzamide
CID 18917429
[7-chloro-1-[2-methoxy-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] 2-(propan-2-ylamino)acetate;hydrochloride
CID 70064855
N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-methoxyphenyl]-2-methoxybenzamide
CID 58707598
N-[3-methoxy-4-(2-methylpropanoylamino)phenyl]-2-methylbenzamide
CID 953068
N-(3,4-dimethoxyphenyl)-2-(2-oxopyrrolidin-1-yl)benzamide
CID 17428588
methyl 4-(5,6,6a,7,8,9-hexahydro-4H-phenalene-2-carbonylamino)-2-methoxybenzoate
CID 58420614
N-[4-[5-[2-(4-acetylpiperazin-1-yl)ethoxy]-7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]-2-methylbenzamide
CID 19795901
N-[4-[7-chloro-5-(2-piperazin-1-ylethoxy)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]-2-methylbenzamide
CID 18917203
2-methyl-N-[4-(3-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]benzamide
CID 67671274
[7-chloro-1-[2-methoxy-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] (2S)-2,6-diaminohexanoate;dihydrochloride
CID 70058807

Frequently Asked Questions

What is the IUPAC name of N-[3-methoxy-4-[2-(2-oxoethenyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide?
The IUPAC name of N-[3-methoxy-4-[2-(2-oxoethenyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide (CID 142634290) is N-[3-methoxy-4-[2-(2-oxoethenyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide.
What is the SMILES notation for N-[3-methoxy-4-[2-(2-oxoethenyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide?
The canonical SMILES for N-[3-methoxy-4-[2-(2-oxoethenyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide is COc1cc(NC(=O)c2ccccc2C)ccc1C(=O)N1c2ccccc2CCCC1C=C=O.
What is the InChIKey of N-[3-methoxy-4-[2-(2-oxoethenyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide?
The InChIKey is WKXMNHUFGXSVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O4/c1-19-8-3-5-12-23(19)27(32)29-21-14-15-24(26(18-21)34-2)28(33)30-22(16-17-31)11-7-10-20-9-4-6-13-25(20)30/h3-6,8-9,12-16,18,22H,7,10-11H2,1-2H3,(H,29,32).
What are the key properties of N-[3-methoxy-4-[2-(2-oxoethenyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide?
N-[3-methoxy-4-[2-(2-oxoethenyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide has a molecular weight of 454.53 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methoxy-4-[2-(2-oxoethenyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide is sourced from PubChem (CID 142634290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).