methyl 4-[2-amino-4-[ethoxy(propyl)carbamoyl]-3H-1-benzazepin-8-yl]benzoate

C24H27N3O4 — CID 163403023

IUPACmethyl 4-[2-amino-4-[ethoxy(propyl)carbamoyl]-3H-1-benzazepin-8-yl]benzoate
SMILESCCCN(OCC)C(=O)C1=Cc2ccc(-c3ccc(C(=O)OC)cc3)cc2N=C(N)C1
InChIInChI=1S/C24H27N3O4/c1-4-12-27(31-5-2)23(28)20-13-19-11-10-18(14-21(19)26-22(25)15-20)16-6-8-17(9-7-16)24(29)30-3/h6-11,13-14H,4-5,12,15H2,1-3H3,(H2,25,26)
InChIKeyVWSMYAJXIWCNGC-UHFFFAOYSA-N
MW421.50 g/mol
LogP4.11
Rot. Bonds7

About methyl 4-[2-amino-4-[ethoxy(propyl)carbamoyl]-3H-1-benzazepin-8-yl]benzoate

methyl 4-[2-amino-4-[ethoxy(propyl)carbamoyl]-3H-1-benzazepin-8-yl]benzoate (PubChem CID 163403023) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is methyl 4-[2-amino-4-[ethoxy(propyl)carbamoyl]-3H-1-benzazepin-8-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-amino-4-[ethoxy(propyl)carbamoyl]-3H-1-benzazepin-8-yl]benzoate
PubChem CID163403023
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Namemethyl 4-[2-amino-4-[ethoxy(propyl)carbamoyl]-3H-1-benzazepin-8-yl]benzoate
SMILESCCCN(OCC)C(=O)C1=Cc2ccc(-c3ccc(C(=O)OC)cc3)cc2N=C(N)C1
InChIInChI=1S/C24H27N3O4/c1-4-12-27(31-5-2)23(28)20-13-19-11-10-18(14-21(19)26-22(25)15-20)16-6-8-17(9-7-16)24(29)30-3/h6-11,13-14H,4-5,12,15H2,1-3H3,(H2,25,26)
InChIKeyVWSMYAJXIWCNGC-UHFFFAOYSA-N
XLogP4.11
TPSA94.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-amino-4-[ethoxy(propyl)carbamoyl]-3H-1-benzazepin-8-yl]benzoate?
The IUPAC name of methyl 4-[2-amino-4-[ethoxy(propyl)carbamoyl]-3H-1-benzazepin-8-yl]benzoate (CID 163403023) is methyl 4-[2-amino-4-[ethoxy(propyl)carbamoyl]-3H-1-benzazepin-8-yl]benzoate.
What is the SMILES notation for methyl 4-[2-amino-4-[ethoxy(propyl)carbamoyl]-3H-1-benzazepin-8-yl]benzoate?
The canonical SMILES for methyl 4-[2-amino-4-[ethoxy(propyl)carbamoyl]-3H-1-benzazepin-8-yl]benzoate is CCCN(OCC)C(=O)C1=Cc2ccc(-c3ccc(C(=O)OC)cc3)cc2N=C(N)C1.
What is the InChIKey of methyl 4-[2-amino-4-[ethoxy(propyl)carbamoyl]-3H-1-benzazepin-8-yl]benzoate?
The InChIKey is VWSMYAJXIWCNGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-4-12-27(31-5-2)23(28)20-13-19-11-10-18(14-21(19)26-22(25)15-20)16-6-8-17(9-7-16)24(29)30-3/h6-11,13-14H,4-5,12,15H2,1-3H3,(H2,25,26).
What are the key properties of methyl 4-[2-amino-4-[ethoxy(propyl)carbamoyl]-3H-1-benzazepin-8-yl]benzoate?
methyl 4-[2-amino-4-[ethoxy(propyl)carbamoyl]-3H-1-benzazepin-8-yl]benzoate has a molecular weight of 421.50 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-amino-4-[ethoxy(propyl)carbamoyl]-3H-1-benzazepin-8-yl]benzoate is sourced from PubChem (CID 163403023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).