ethyl 2-methyl-3H-1-benzazepine-4-carboxylate

C14H15NO2 — CID 16751993

IUPACethyl 2-methyl-3H-1-benzazepine-4-carboxylate
SMILESCCOC(=O)C1=Cc2ccccc2N=C(C)C1
InChIInChI=1S/C14H15NO2/c1-3-17-14(16)12-8-10(2)15-13-7-5-4-6-11(13)9-12/h4-7,9H,3,8H2,1-2H3
InChIKeyKKLLPTNKGHNPML-UHFFFAOYSA-N
MW229.28 g/mol
LogP3.13
Rot. Bonds2

About ethyl 2-methyl-3H-1-benzazepine-4-carboxylate

ethyl 2-methyl-3H-1-benzazepine-4-carboxylate (PubChem CID 16751993) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is ethyl 2-methyl-3H-1-benzazepine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-3H-1-benzazepine-4-carboxylate
PubChem CID16751993
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC Nameethyl 2-methyl-3H-1-benzazepine-4-carboxylate
SMILESCCOC(=O)C1=Cc2ccccc2N=C(C)C1
InChIInChI=1S/C14H15NO2/c1-3-17-14(16)12-8-10(2)15-13-7-5-4-6-11(13)9-12/h4-7,9H,3,8H2,1-2H3
InChIKeyKKLLPTNKGHNPML-UHFFFAOYSA-N
XLogP3.13
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 1H-indene-2-carboxylate
CID 15378309
ethyl 2,3-dihydro-1-benzothiepine-4-carboxylate
CID 11481719
ethyl 2-amino-8-(6-ethyl-3-pyridinyl)-3H-1-benzazepine-4-carboxylate
CID 165081247
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
ethyl 2-amino-6-methoxy-3H-1-benzazepine-4-carboxylate
CID 54037624
ethyl 2-methyl-3H-pyrrole-4-carboxylate
CID 159437732
ethyl 2-(4-bromophenyl)-3H-1,3-benzodiazepine-4-carboxylate
CID 15665491
ethyl 4H-indeno[1,2-b]pyridine-3-carboxylate
CID 141103661
ethyl 1,2-dihydrobenzo[h]quinoline-3-carboxylate
CID 71527325
ethyl 5-cyclopropyl-1H-indene-2-carboxylate
CID 159652933
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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-3H-1-benzazepine-4-carboxylate?
The IUPAC name of ethyl 2-methyl-3H-1-benzazepine-4-carboxylate (CID 16751993) is ethyl 2-methyl-3H-1-benzazepine-4-carboxylate.
What is the SMILES notation for ethyl 2-methyl-3H-1-benzazepine-4-carboxylate?
The canonical SMILES for ethyl 2-methyl-3H-1-benzazepine-4-carboxylate is CCOC(=O)C1=Cc2ccccc2N=C(C)C1.
What is the InChIKey of ethyl 2-methyl-3H-1-benzazepine-4-carboxylate?
The InChIKey is KKLLPTNKGHNPML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2/c1-3-17-14(16)12-8-10(2)15-13-7-5-4-6-11(13)9-12/h4-7,9H,3,8H2,1-2H3.
What are the key properties of ethyl 2-methyl-3H-1-benzazepine-4-carboxylate?
ethyl 2-methyl-3H-1-benzazepine-4-carboxylate has a molecular weight of 229.28 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-3H-1-benzazepine-4-carboxylate is sourced from PubChem (CID 16751993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).