ethyl 2-amino-8-(6-ethyl-3-pyridinyl)-3H-1-benzazepine-4-carboxylate

C20H21N3O2 — CID 165081247

IUPACethyl 2-amino-8-(6-ethyl-3-pyridinyl)-3H-1-benzazepine-4-carboxylate
SMILESCCOC(=O)C1=Cc2ccc(-c3ccc(CC)nc3)cc2N=C(N)C1
InChIInChI=1S/C20H21N3O2/c1-3-17-8-7-15(12-22-17)13-5-6-14-9-16(20(24)25-4-2)11-19(21)23-18(14)10-13/h5-10,12H,3-4,11H2,1-2H3,(H2,21,23)
InChIKeyCVMCSEJGRPGRGN-UHFFFAOYSA-N
MW335.41 g/mol
LogP3.65
Rot. Bonds4

About ethyl 2-amino-8-(6-ethyl-3-pyridinyl)-3H-1-benzazepine-4-carboxylate

ethyl 2-amino-8-(6-ethyl-3-pyridinyl)-3H-1-benzazepine-4-carboxylate (PubChem CID 165081247) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is ethyl 2-amino-8-(6-ethyl-3-pyridinyl)-3H-1-benzazepine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-8-(6-ethyl-3-pyridinyl)-3H-1-benzazepine-4-carboxylate
PubChem CID165081247
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC Nameethyl 2-amino-8-(6-ethyl-3-pyridinyl)-3H-1-benzazepine-4-carboxylate
SMILESCCOC(=O)C1=Cc2ccc(-c3ccc(CC)nc3)cc2N=C(N)C1
InChIInChI=1S/C20H21N3O2/c1-3-17-8-7-15(12-22-17)13-5-6-14-9-16(20(24)25-4-2)11-19(21)23-18(14)10-13/h5-10,12H,3-4,11H2,1-2H3,(H2,21,23)
InChIKeyCVMCSEJGRPGRGN-UHFFFAOYSA-N
XLogP3.65
TPSA77.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-8-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]-3H-1-benzazepine-4-carboxylic acid
CID 163402718
2-amino-N-hydroxy-8-(6-isocyano-3-pyridinyl)-N-propyl-3H-1-benzazepine-4-carboxamide
CID 176640074
ethyl 2-methyl-3H-1-benzazepine-4-carboxylate
CID 16751993
ethyl 2-amino-3H-thieno[3,4-b]azepine-4-carboxylate
CID 171807787
ethyl 2-amino-9-methoxy-3H-1-benzazepine-4-carboxylate
CID 54204716
2-amino-8-(4-hydroxyphenyl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
CID 51034180
5-[2-amino-4-[2-ethoxy-2-(ethylamino)acetyl]-3H-1-benzazepin-8-yl]pyrimidine-2-carboxylic acid
CID 164797171
2-amino-N,N-dipropyl-8-(4-propylphenyl)-3H-1-benzazepine-4-carboxamide
CID 131968950
4-[1-(dipropylamino)ethenyl]-8-(5-ethyl-3-pyridinyl)-3H-1-benzazepin-2-amine
CID 131968939
2-amino-N-ethoxy-8-[6-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-3-pyridinyl]-N-propyl-3H-1-benzazepine-4-carboxamide
CID 167106987
ethyl 2-amino-7-(pyridin-2-ylmethoxy)-3H-1-benzazepine-4-carboxylate;ethyl 2-amino-7-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxylate
CID 157282870
2-[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]phenyl]acetic acid
CID 50943463

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-8-(6-ethyl-3-pyridinyl)-3H-1-benzazepine-4-carboxylate?
The IUPAC name of ethyl 2-amino-8-(6-ethyl-3-pyridinyl)-3H-1-benzazepine-4-carboxylate (CID 165081247) is ethyl 2-amino-8-(6-ethyl-3-pyridinyl)-3H-1-benzazepine-4-carboxylate.
What is the SMILES notation for ethyl 2-amino-8-(6-ethyl-3-pyridinyl)-3H-1-benzazepine-4-carboxylate?
The canonical SMILES for ethyl 2-amino-8-(6-ethyl-3-pyridinyl)-3H-1-benzazepine-4-carboxylate is CCOC(=O)C1=Cc2ccc(-c3ccc(CC)nc3)cc2N=C(N)C1.
What is the InChIKey of ethyl 2-amino-8-(6-ethyl-3-pyridinyl)-3H-1-benzazepine-4-carboxylate?
The InChIKey is CVMCSEJGRPGRGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2/c1-3-17-8-7-15(12-22-17)13-5-6-14-9-16(20(24)25-4-2)11-19(21)23-18(14)10-13/h5-10,12H,3-4,11H2,1-2H3,(H2,21,23).
What are the key properties of ethyl 2-amino-8-(6-ethyl-3-pyridinyl)-3H-1-benzazepine-4-carboxylate?
ethyl 2-amino-8-(6-ethyl-3-pyridinyl)-3H-1-benzazepine-4-carboxylate has a molecular weight of 335.41 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-8-(6-ethyl-3-pyridinyl)-3H-1-benzazepine-4-carboxylate is sourced from PubChem (CID 165081247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).