methyl 7-(4-propoxyphenyl)-2,3-dihydro-1H-1-benzazepine-4-carboxylate

C21H23NO3 — CID 22328960

IUPACmethyl 7-(4-propoxyphenyl)-2,3-dihydro-1H-1-benzazepine-4-carboxylate
SMILESCCCOc1ccc(-c2ccc3c(c2)C=C(C(=O)OC)CCN3)cc1
InChIInChI=1S/C21H23NO3/c1-3-12-25-19-7-4-15(5-8-19)16-6-9-20-18(13-16)14-17(10-11-22-20)21(23)24-2/h4-9,13-14,22H,3,10-12H2,1-2H3
InChIKeyRUROYSJPUCVRQA-UHFFFAOYSA-N
MW337.42 g/mol
LogP4.51
Rot. Bonds5

About methyl 7-(4-propoxyphenyl)-2,3-dihydro-1H-1-benzazepine-4-carboxylate

methyl 7-(4-propoxyphenyl)-2,3-dihydro-1H-1-benzazepine-4-carboxylate (PubChem CID 22328960) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is methyl 7-(4-propoxyphenyl)-2,3-dihydro-1H-1-benzazepine-4-carboxylate.

Molecular Properties

Compound Namemethyl 7-(4-propoxyphenyl)-2,3-dihydro-1H-1-benzazepine-4-carboxylate
PubChem CID22328960
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Namemethyl 7-(4-propoxyphenyl)-2,3-dihydro-1H-1-benzazepine-4-carboxylate
SMILESCCCOc1ccc(-c2ccc3c(c2)C=C(C(=O)OC)CCN3)cc1
InChIInChI=1S/C21H23NO3/c1-3-12-25-19-7-4-15(5-8-19)16-6-9-20-18(13-16)14-17(10-11-22-20)21(23)24-2/h4-9,13-14,22H,3,10-12H2,1-2H3
InChIKeyRUROYSJPUCVRQA-UHFFFAOYSA-N
XLogP4.51
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 8-(4-propoxyphenyl)-1,2,3,4-tetrahydro-1-benzazocine-5-carboxylate
CID 158483188
5-(4-propoxyphenyl)-2,3-dihydro-1H-indole
CID 62800943
[(5E)-8-[4-(2-butoxyethoxy)phenyl]-1,2,3,4-tetrahydro-1-benzazocin-5-yl]methanol
CID 155204956
methyl 7-[4-(2-butoxyethoxy)phenyl]-1-methylsulfonyl-2,3-dihydro-1-benzazepine-4-carboxylate
CID 22938394
methyl 7-[4-(2-butoxyethoxy)phenyl]-1H-1-benzazepine-4-carboxylate
CID 22329149
methyl 9-[4-(2-butoxyethoxy)phenyl]-1-propyl-2,3,4,5-tetrahydro-1-benzazonine-6-carboxylate
CID 68650610
methyl 5-[4-(2-butoxyethoxy)phenyl]-1-azatricyclo[10.4.0.02,7]hexadeca-2(7),3,5,8-tetraene-9-carboxylate
CID 74016541
methyl (6Z)-9-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-2,3,4,5-tetrahydro-1-benzazonine-6-carboxylate
CID 68649754
methyl 7-[4-(2-butoxyethoxy)phenyl]-1-(3-methoxyphenyl)-2,3-dihydro-1-benzazepine-4-carboxylate
CID 22329110
2,3-dihydro-1H-indol-6-yl-(4-propoxyphenyl)methanone
CID 116611963
8-[4-(2-butoxyethoxy)phenyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-1,2,3,4-tetrahydro-1-benzazocine-5-carboxamide
CID 68649961
methyl (5E)-8-[4-(2-butoxyethoxy)phenyl]-1-[[(2R)-1,4-dioxan-2-yl]methyl]-3,4-dihydro-2H-1-benzazocine-5-carboxylate
CID 168797443

Frequently Asked Questions

What is the IUPAC name of methyl 7-(4-propoxyphenyl)-2,3-dihydro-1H-1-benzazepine-4-carboxylate?
The IUPAC name of methyl 7-(4-propoxyphenyl)-2,3-dihydro-1H-1-benzazepine-4-carboxylate (CID 22328960) is methyl 7-(4-propoxyphenyl)-2,3-dihydro-1H-1-benzazepine-4-carboxylate.
What is the SMILES notation for methyl 7-(4-propoxyphenyl)-2,3-dihydro-1H-1-benzazepine-4-carboxylate?
The canonical SMILES for methyl 7-(4-propoxyphenyl)-2,3-dihydro-1H-1-benzazepine-4-carboxylate is CCCOc1ccc(-c2ccc3c(c2)C=C(C(=O)OC)CCN3)cc1.
What is the InChIKey of methyl 7-(4-propoxyphenyl)-2,3-dihydro-1H-1-benzazepine-4-carboxylate?
The InChIKey is RUROYSJPUCVRQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3/c1-3-12-25-19-7-4-15(5-8-19)16-6-9-20-18(13-16)14-17(10-11-22-20)21(23)24-2/h4-9,13-14,22H,3,10-12H2,1-2H3.
What are the key properties of methyl 7-(4-propoxyphenyl)-2,3-dihydro-1H-1-benzazepine-4-carboxylate?
methyl 7-(4-propoxyphenyl)-2,3-dihydro-1H-1-benzazepine-4-carboxylate has a molecular weight of 337.42 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(4-propoxyphenyl)-2,3-dihydro-1H-1-benzazepine-4-carboxylate is sourced from PubChem (CID 22328960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).