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

C27H33N3O4 — CID 50943616

IUPACethyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate
SMILESCCCN(CCCO)C(=O)C1=Cc2ccc(-c3ccc(CC(=O)OCC)cc3)cc2N=C(N)C1
InChIInChI=1S/C27H33N3O4/c1-3-12-30(13-5-14-31)27(33)23-16-22-11-10-21(17-24(22)29-25(28)18-23)20-8-6-19(7-9-20)15-26(32)34-4-2/h6-11,16-17,31H,3-5,12-15,18H2,1-2H3,(H2,28,29)
InChIKeyGPOTVGMOLWJTLK-UHFFFAOYSA-N
MW463.58 g/mol
LogP3.86
Rot. Bonds10

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

ethyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate (PubChem CID 50943616) has the molecular formula C27H33N3O4 and a molecular weight of 463.58 g/mol. Its IUPAC name is ethyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate
PubChem CID50943616
Molecular FormulaC27H33N3O4
Molecular Weight463.58 g/mol
Exact Mass463.25
IUPAC Nameethyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate
SMILESCCCN(CCCO)C(=O)C1=Cc2ccc(-c3ccc(CC(=O)OCC)cc3)cc2N=C(N)C1
InChIInChI=1S/C27H33N3O4/c1-3-12-30(13-5-14-31)27(33)23-16-22-11-10-21(17-24(22)29-25(28)18-23)20-8-6-19(7-9-20)15-26(32)34-4-2/h6-11,16-17,31H,3-5,12-15,18H2,1-2H3,(H2,28,29)
InChIKeyGPOTVGMOLWJTLK-UHFFFAOYSA-N
XLogP3.86
TPSA105.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate?
The IUPAC name of ethyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate (CID 50943616) is ethyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate?
The canonical SMILES for ethyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate is CCCN(CCCO)C(=O)C1=Cc2ccc(-c3ccc(CC(=O)OCC)cc3)cc2N=C(N)C1.
What is the InChIKey of ethyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate?
The InChIKey is GPOTVGMOLWJTLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O4/c1-3-12-30(13-5-14-31)27(33)23-16-22-11-10-21(17-24(22)29-25(28)18-23)20-8-6-19(7-9-20)15-26(32)34-4-2/h6-11,16-17,31H,3-5,12-15,18H2,1-2H3,(H2,28,29).
What are the key properties of ethyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate?
ethyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate has a molecular weight of 463.58 g/mol, XLogP of 3.86, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate is sourced from PubChem (CID 50943616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).