N-[4-(7-chloro-5-prop-2-enoxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide

C28H27ClN2O3 — CID 18917465

IUPACN-[4-(7-chloro-5-prop-2-enoxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide
SMILESC=CCOC1CCCN(C(=O)c2ccc(NC(=O)c3ccccc3C)cc2)c2ccc(Cl)cc21
InChIInChI=1S/C28H27ClN2O3/c1-3-17-34-26-9-6-16-31(25-15-12-21(29)18-24(25)26)28(33)20-10-13-22(14-11-20)30-27(32)23-8-5-4-7-19(23)2/h3-5,7-8,10-15,18,26H,1,6,9,16-17H2,2H3,(H,30,32)
InChIKeyXSEZQCJIHZKQHR-UHFFFAOYSA-N
MW474.99 g/mol
LogP6.59
Rot. Bonds6

About N-[4-(7-chloro-5-prop-2-enoxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide

N-[4-(7-chloro-5-prop-2-enoxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide (PubChem CID 18917465) has the molecular formula C28H27ClN2O3 and a molecular weight of 474.99 g/mol. Its IUPAC name is N-[4-(7-chloro-5-prop-2-enoxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[4-(7-chloro-5-prop-2-enoxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide
PubChem CID18917465
Molecular FormulaC28H27ClN2O3
Molecular Weight474.99 g/mol
Exact Mass474.17
IUPAC NameN-[4-(7-chloro-5-prop-2-enoxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide
SMILESC=CCOC1CCCN(C(=O)c2ccc(NC(=O)c3ccccc3C)cc2)c2ccc(Cl)cc21
InChIInChI=1S/C28H27ClN2O3/c1-3-17-34-26-9-6-16-31(25-15-12-21(29)18-24(25)26)28(33)20-10-13-22(14-11-20)30-27(32)23-8-5-4-7-19(23)2/h3-5,7-8,10-15,18,26H,1,6,9,16-17H2,2H3,(H,30,32)
InChIKeyXSEZQCJIHZKQHR-UHFFFAOYSA-N
XLogP6.59
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.99
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[4-(7-chloro-5-prop-2-enoxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide with MolForge

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Related Compounds

Tolvaptan
CID 216237
Samsca
CID 443894
Benzazepine derivative, 14
CID 19607928
Benzazepine derivative, 13a
CID 22716047
Benzazepine derivative, 18
CID 44520890
Benzazepine derivative, 19
CID 44520891
N-(4-(7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1H-benzo[b]azepine-1-carbonyl)phenyl)-2-methylbenzamide
CID 44520892
Benzazepine derivative, 34
CID 44520896
N-[4-(7-Chloro-2,3,4,5-tetrahydro-benzo[b]azepine-1-carbonyl)-3-methyl-phenyl]-2-o-tolyloxy-acetamide
CID 44357890
5-hydroxy-1-[4-(2-methylbenzoylamino)benzoyl]-2,3,4,5-tetrahydro-1H-benzazepine
CID 10715974
N-[4-(2,3-Dihydro-5H-benzo[e][1,4]oxazepine-1-carbonyl)-phenyl]-2-methyl-benzamide
CID 10762739
N-[4-[(5S)-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide
CID 15416417

Frequently Asked Questions

What is the IUPAC name of N-[4-(7-chloro-5-prop-2-enoxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide?
The IUPAC name of N-[4-(7-chloro-5-prop-2-enoxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide (CID 18917465) is N-[4-(7-chloro-5-prop-2-enoxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide.
What is the SMILES notation for N-[4-(7-chloro-5-prop-2-enoxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide?
The canonical SMILES for N-[4-(7-chloro-5-prop-2-enoxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide is C=CCOC1CCCN(C(=O)c2ccc(NC(=O)c3ccccc3C)cc2)c2ccc(Cl)cc21.
What is the InChIKey of N-[4-(7-chloro-5-prop-2-enoxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide?
The InChIKey is XSEZQCJIHZKQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN2O3/c1-3-17-34-26-9-6-16-31(25-15-12-21(29)18-24(25)26)28(33)20-10-13-22(14-11-20)30-27(32)23-8-5-4-7-19(23)2/h3-5,7-8,10-15,18,26H,1,6,9,16-17H2,2H3,(H,30,32).
What are the key properties of N-[4-(7-chloro-5-prop-2-enoxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide?
N-[4-(7-chloro-5-prop-2-enoxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide has a molecular weight of 474.99 g/mol, XLogP of 6.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(7-chloro-5-prop-2-enoxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide is sourced from PubChem (CID 18917465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).