2-amino-8-(4-formylphenyl)-N-phenylmethoxy-N-propyl-3H-1-benzazepine-4-carboxamide

C28H27N3O3 — CID 131969032

IUPAC2-amino-8-(4-formylphenyl)-N-phenylmethoxy-N-propyl-3H-1-benzazepine-4-carboxamide
SMILESCCCN(OCc1ccccc1)C(=O)C1=Cc2ccc(-c3ccc(C=O)cc3)cc2N=C(N)C1
InChIInChI=1S/C28H27N3O3/c1-2-14-31(34-19-21-6-4-3-5-7-21)28(33)25-15-24-13-12-23(16-26(24)30-27(29)17-25)22-10-8-20(18-32)9-11-22/h3-13,15-16,18H,2,14,17,19H2,1H3,(H2,29,30)
InChIKeyAJFLUULWLHFOAM-UHFFFAOYSA-N
MW453.54 g/mol
LogP5.31
Rot. Bonds8

About 2-amino-8-(4-formylphenyl)-N-phenylmethoxy-N-propyl-3H-1-benzazepine-4-carboxamide

2-amino-8-(4-formylphenyl)-N-phenylmethoxy-N-propyl-3H-1-benzazepine-4-carboxamide (PubChem CID 131969032) has the molecular formula C28H27N3O3 and a molecular weight of 453.54 g/mol. Its IUPAC name is 2-amino-8-(4-formylphenyl)-N-phenylmethoxy-N-propyl-3H-1-benzazepine-4-carboxamide.

Molecular Properties

Compound Name2-amino-8-(4-formylphenyl)-N-phenylmethoxy-N-propyl-3H-1-benzazepine-4-carboxamide
PubChem CID131969032
Molecular FormulaC28H27N3O3
Molecular Weight453.54 g/mol
Exact Mass453.21
IUPAC Name2-amino-8-(4-formylphenyl)-N-phenylmethoxy-N-propyl-3H-1-benzazepine-4-carboxamide
SMILESCCCN(OCc1ccccc1)C(=O)C1=Cc2ccc(-c3ccc(C=O)cc3)cc2N=C(N)C1
InChIInChI=1S/C28H27N3O3/c1-2-14-31(34-19-21-6-4-3-5-7-21)28(33)25-15-24-13-12-23(16-26(24)30-27(29)17-25)22-10-8-20(18-32)9-11-22/h3-13,15-16,18H,2,14,17,19H2,1H3,(H2,29,30)
InChIKeyAJFLUULWLHFOAM-UHFFFAOYSA-N
XLogP5.31
TPSA84.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.54
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-amino-8-(4-hydroxyphenyl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
CID 51034180
benzyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate
CID 50943618
2-[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]phenyl]acetic acid
CID 50943463
2-amino-N,N-dipropyl-8-(4-propylphenyl)-3H-1-benzazepine-4-carboxamide
CID 131968950
3-[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]phenyl]propanoic acid
CID 90348231
2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetic acid;benzyl benzoate
CID 158838903
2-amino-8-(morpholine-4-carbonyl)-N-[(4-nitrophenyl)methoxy]-N-propyl-3H-1-benzazepine-4-carboxamide
CID 176640047
2-amino-4-[2-aminoethoxy(propyl)carbamoyl]-3H-1-benzazepine-8-sulfonic acid
CID 169137476
2-amino-N-(2-aminoethoxy)-8-[anilino(hydroxy)methyl]-N-propyl-3H-1-benzazepine-4-carboxamide
CID 167207475
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(2-amino-3H-1-benzazepine-4-carbonyl)-propylamino]oxyethylcarbamoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamic acid
CID 174186574
2-amino-8-[3-[3-(aminomethyl)azetidin-1-yl]sulfonylphenyl]-N-(2-hydroxyethoxy)-N-propyl-3H-1-benzazepine-4-carboxamide
CID 163403073
2-amino-8-(3-methylsulfinylphenyl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
CID 126696191

Frequently Asked Questions

What is the IUPAC name of 2-amino-8-(4-formylphenyl)-N-phenylmethoxy-N-propyl-3H-1-benzazepine-4-carboxamide?
The IUPAC name of 2-amino-8-(4-formylphenyl)-N-phenylmethoxy-N-propyl-3H-1-benzazepine-4-carboxamide (CID 131969032) is 2-amino-8-(4-formylphenyl)-N-phenylmethoxy-N-propyl-3H-1-benzazepine-4-carboxamide.
What is the SMILES notation for 2-amino-8-(4-formylphenyl)-N-phenylmethoxy-N-propyl-3H-1-benzazepine-4-carboxamide?
The canonical SMILES for 2-amino-8-(4-formylphenyl)-N-phenylmethoxy-N-propyl-3H-1-benzazepine-4-carboxamide is CCCN(OCc1ccccc1)C(=O)C1=Cc2ccc(-c3ccc(C=O)cc3)cc2N=C(N)C1.
What is the InChIKey of 2-amino-8-(4-formylphenyl)-N-phenylmethoxy-N-propyl-3H-1-benzazepine-4-carboxamide?
The InChIKey is AJFLUULWLHFOAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O3/c1-2-14-31(34-19-21-6-4-3-5-7-21)28(33)25-15-24-13-12-23(16-26(24)30-27(29)17-25)22-10-8-20(18-32)9-11-22/h3-13,15-16,18H,2,14,17,19H2,1H3,(H2,29,30).
What are the key properties of 2-amino-8-(4-formylphenyl)-N-phenylmethoxy-N-propyl-3H-1-benzazepine-4-carboxamide?
2-amino-8-(4-formylphenyl)-N-phenylmethoxy-N-propyl-3H-1-benzazepine-4-carboxamide has a molecular weight of 453.54 g/mol, XLogP of 5.31, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-8-(4-formylphenyl)-N-phenylmethoxy-N-propyl-3H-1-benzazepine-4-carboxamide is sourced from PubChem (CID 131969032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).