ethyl 7-(3-methylbut-2-enoylamino)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate

C18H24N2O3 — CID 66982490

IUPACethyl 7-(3-methylbut-2-enoylamino)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
SMILESCCOC(=O)N1CCc2ccc(NC(=O)C=C(C)C)cc2CC1
InChIInChI=1S/C18H24N2O3/c1-4-23-18(22)20-9-7-14-5-6-16(12-15(14)8-10-20)19-17(21)11-13(2)3/h5-6,11-12H,4,7-10H2,1-3H3,(H,19,21)
InChIKeyVHFYNWPWNFZXFO-UHFFFAOYSA-N
MW316.40 g/mol
LogP3.15
Rot. Bonds3

About ethyl 7-(3-methylbut-2-enoylamino)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate

ethyl 7-(3-methylbut-2-enoylamino)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate (PubChem CID 66982490) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is ethyl 7-(3-methylbut-2-enoylamino)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-(3-methylbut-2-enoylamino)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
PubChem CID66982490
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Nameethyl 7-(3-methylbut-2-enoylamino)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
SMILESCCOC(=O)N1CCc2ccc(NC(=O)C=C(C)C)cc2CC1
InChIInChI=1S/C18H24N2O3/c1-4-23-18(22)20-9-7-14-5-6-16(12-15(14)8-10-20)19-17(21)11-13(2)3/h5-6,11-12H,4,7-10H2,1-3H3,(H,19,21)
InChIKeyVHFYNWPWNFZXFO-UHFFFAOYSA-N
XLogP3.15
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 7-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 58494878
ethyl 7-(2-oxopropyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 58494890
ethyl 7-(2-amino-2-oxoethyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 66982292
ethyl 4-[(E)-4-(4-acetylanilino)-2-methyl-4-oxobut-2-enoyl]piperazine-1-carboxylate
CID 110832379
ethyl 7-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 168897909
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-(4-ethoxyphenyl)acetamide
CID 16942838
ethyl N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamate
CID 16930887
N-(2,3-dihydro-1H-inden-5-yl)-2-oxoacetamide
CID 115165888
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-ethylbutanamide
CID 16942824
methyl 7-[(2-methoxyacetyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121034747
ethyl (2E)-2-[3-[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 2695337
ethyl 4-[3-(4-acetamidoanilino)-3-oxopropanoyl]piperazine-1-carboxylate
CID 108950364

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(3-methylbut-2-enoylamino)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
The IUPAC name of ethyl 7-(3-methylbut-2-enoylamino)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate (CID 66982490) is ethyl 7-(3-methylbut-2-enoylamino)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate.
What is the SMILES notation for ethyl 7-(3-methylbut-2-enoylamino)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
The canonical SMILES for ethyl 7-(3-methylbut-2-enoylamino)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate is CCOC(=O)N1CCc2ccc(NC(=O)C=C(C)C)cc2CC1.
What is the InChIKey of ethyl 7-(3-methylbut-2-enoylamino)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
The InChIKey is VHFYNWPWNFZXFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-4-23-18(22)20-9-7-14-5-6-16(12-15(14)8-10-20)19-17(21)11-13(2)3/h5-6,11-12H,4,7-10H2,1-3H3,(H,19,21).
What are the key properties of ethyl 7-(3-methylbut-2-enoylamino)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
ethyl 7-(3-methylbut-2-enoylamino)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate has a molecular weight of 316.40 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(3-methylbut-2-enoylamino)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate is sourced from PubChem (CID 66982490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).