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

C26H31N3O4 — CID 51034747

IUPACethyl 4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]benzoate
SMILESCCCN(CCCO)C(=O)C1=Cc2ccc(-c3ccc(C(=O)OCC)cc3)cc2N=C(N)C1
InChIInChI=1S/C26H31N3O4/c1-3-12-29(13-5-14-30)25(31)22-15-21-11-10-20(16-23(21)28-24(27)17-22)18-6-8-19(9-7-18)26(32)33-4-2/h6-11,15-16,30H,3-5,12-14,17H2,1-2H3,(H2,27,28)
InChIKeyCETMGWJWKYFASV-UHFFFAOYSA-N
MW449.55 g/mol
LogP3.93
Rot. Bonds9

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

ethyl 4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]benzoate (PubChem CID 51034747) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is ethyl 4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]benzoate
PubChem CID51034747
Molecular FormulaC26H31N3O4
Molecular Weight449.55 g/mol
Exact Mass449.23
IUPAC Nameethyl 4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]benzoate
SMILESCCCN(CCCO)C(=O)C1=Cc2ccc(-c3ccc(C(=O)OCC)cc3)cc2N=C(N)C1
InChIInChI=1S/C26H31N3O4/c1-3-12-29(13-5-14-30)25(31)22-15-21-11-10-20(16-23(21)28-24(27)17-22)18-6-8-19(9-7-18)26(32)33-4-2/h6-11,15-16,30H,3-5,12-14,17H2,1-2H3,(H2,27,28)
InChIKeyCETMGWJWKYFASV-UHFFFAOYSA-N
XLogP3.93
TPSA105.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]benzoate?
The IUPAC name of ethyl 4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]benzoate (CID 51034747) is ethyl 4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]benzoate.
What is the SMILES notation for ethyl 4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]benzoate?
The canonical SMILES for ethyl 4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]benzoate is CCCN(CCCO)C(=O)C1=Cc2ccc(-c3ccc(C(=O)OCC)cc3)cc2N=C(N)C1.
What is the InChIKey of ethyl 4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]benzoate?
The InChIKey is CETMGWJWKYFASV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O4/c1-3-12-29(13-5-14-30)25(31)22-15-21-11-10-20(16-23(21)28-24(27)17-22)18-6-8-19(9-7-18)26(32)33-4-2/h6-11,15-16,30H,3-5,12-14,17H2,1-2H3,(H2,27,28).
What are the key properties of ethyl 4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]benzoate?
ethyl 4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]benzoate has a molecular weight of 449.55 g/mol, XLogP of 3.93, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]benzoate is sourced from PubChem (CID 51034747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).