methyl 7-[4-(1-butoxyethoxy)phenyl]-1-[(2-methylpyrazol-3-yl)methyl]-2,3-dihydro-1-benzazepine-4-carboxylate

C29H35N3O4 — CID 22329267

IUPACmethyl 7-[4-(1-butoxyethoxy)phenyl]-1-[(2-methylpyrazol-3-yl)methyl]-2,3-dihydro-1-benzazepine-4-carboxylate
SMILESCCCCOC(C)Oc1ccc(-c2ccc3c(c2)C=C(C(=O)OC)CCN3Cc2ccnn2C)cc1
InChIInChI=1S/C29H35N3O4/c1-5-6-17-35-21(2)36-27-10-7-22(8-11-27)23-9-12-28-25(18-23)19-24(29(33)34-4)14-16-32(28)20-26-13-15-30-31(26)3/h7-13,15,18-19,21H,5-6,14,16-17,20H2,1-4H3
InChIKeyZLYHDONPCZHMBC-UHFFFAOYSA-N
MW489.62 g/mol
LogP5.60
Rot. Bonds10

About methyl 7-[4-(1-butoxyethoxy)phenyl]-1-[(2-methylpyrazol-3-yl)methyl]-2,3-dihydro-1-benzazepine-4-carboxylate

methyl 7-[4-(1-butoxyethoxy)phenyl]-1-[(2-methylpyrazol-3-yl)methyl]-2,3-dihydro-1-benzazepine-4-carboxylate (PubChem CID 22329267) has the molecular formula C29H35N3O4 and a molecular weight of 489.62 g/mol. Its IUPAC name is methyl 7-[4-(1-butoxyethoxy)phenyl]-1-[(2-methylpyrazol-3-yl)methyl]-2,3-dihydro-1-benzazepine-4-carboxylate.

Molecular Properties

Compound Namemethyl 7-[4-(1-butoxyethoxy)phenyl]-1-[(2-methylpyrazol-3-yl)methyl]-2,3-dihydro-1-benzazepine-4-carboxylate
PubChem CID22329267
Molecular FormulaC29H35N3O4
Molecular Weight489.62 g/mol
Exact Mass489.26
IUPAC Namemethyl 7-[4-(1-butoxyethoxy)phenyl]-1-[(2-methylpyrazol-3-yl)methyl]-2,3-dihydro-1-benzazepine-4-carboxylate
SMILESCCCCOC(C)Oc1ccc(-c2ccc3c(c2)C=C(C(=O)OC)CCN3Cc2ccnn2C)cc1
InChIInChI=1S/C29H35N3O4/c1-5-6-17-35-21(2)36-27-10-7-22(8-11-27)23-9-12-28-25(18-23)19-24(29(33)34-4)14-16-32(28)20-26-13-15-30-31(26)3/h7-13,15,18-19,21H,5-6,14,16-17,20H2,1-4H3
InChIKeyZLYHDONPCZHMBC-UHFFFAOYSA-N
XLogP5.60
TPSA65.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.62
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl 7-[4-(1-butoxyethoxy)phenyl]-1-[(2-methylpyrazol-3-yl)methyl]-2,3-dihydro-1-benzazepine-4-carboxylate with MolForge

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Related Compounds

methyl (6Z)-9-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-2,3,4,5-tetrahydro-1-benzazonine-6-carboxylate
CID 68649754
methyl 9-[4-(2-butoxyethoxy)phenyl]-1-propyl-2,3,4,5-tetrahydro-1-benzazonine-6-carboxylate
CID 68650610
methyl 7-[4-(2-butoxyethoxy)phenyl]-1-methylsulfonyl-2,3-dihydro-1-benzazepine-4-carboxylate
CID 22938394
methyl 7-[4-(2-butoxyethoxy)phenyl]-1-(3-methoxyphenyl)-2,3-dihydro-1-benzazepine-4-carboxylate
CID 22329110
1-(2-methylpropyl)-7-[4-(2-propoxyethoxy)phenyl]-2,3-dihydro-1-benzazepine-4-carboxylic acid
CID 22329260
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
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 7-bromo-1-(3-methoxypropyl)-2,3-dihydro-1-benzazepine-4-carboxylate
CID 22328931
methyl 1-[(2-methoxyphenyl)methyl]-7-(2-propoxyphenyl)-2,3-dihydro-1-benzazepine-4-carboxylate
CID 22329268
1-formyl-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-7-[4-(1-propoxyethoxy)phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide
CID 87979040
methyl 7-(4-propoxyphenyl)-2,3-dihydro-1H-1-benzazepine-4-carboxylate
CID 22328960
7-[4-(2-butoxyethoxy)phenyl]-N-[4-[N-hydroxy-C-[(1-propylimidazol-2-yl)methyl]carbonimidoyl]phenyl]-1-(2-methylpropyl)-2,3-dihydro-1-benzazepine-4-carboxamide
CID 173179935

Frequently Asked Questions

What is the IUPAC name of methyl 7-[4-(1-butoxyethoxy)phenyl]-1-[(2-methylpyrazol-3-yl)methyl]-2,3-dihydro-1-benzazepine-4-carboxylate?
The IUPAC name of methyl 7-[4-(1-butoxyethoxy)phenyl]-1-[(2-methylpyrazol-3-yl)methyl]-2,3-dihydro-1-benzazepine-4-carboxylate (CID 22329267) is methyl 7-[4-(1-butoxyethoxy)phenyl]-1-[(2-methylpyrazol-3-yl)methyl]-2,3-dihydro-1-benzazepine-4-carboxylate.
What is the SMILES notation for methyl 7-[4-(1-butoxyethoxy)phenyl]-1-[(2-methylpyrazol-3-yl)methyl]-2,3-dihydro-1-benzazepine-4-carboxylate?
The canonical SMILES for methyl 7-[4-(1-butoxyethoxy)phenyl]-1-[(2-methylpyrazol-3-yl)methyl]-2,3-dihydro-1-benzazepine-4-carboxylate is CCCCOC(C)Oc1ccc(-c2ccc3c(c2)C=C(C(=O)OC)CCN3Cc2ccnn2C)cc1.
What is the InChIKey of methyl 7-[4-(1-butoxyethoxy)phenyl]-1-[(2-methylpyrazol-3-yl)methyl]-2,3-dihydro-1-benzazepine-4-carboxylate?
The InChIKey is ZLYHDONPCZHMBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O4/c1-5-6-17-35-21(2)36-27-10-7-22(8-11-27)23-9-12-28-25(18-23)19-24(29(33)34-4)14-16-32(28)20-26-13-15-30-31(26)3/h7-13,15,18-19,21H,5-6,14,16-17,20H2,1-4H3.
What are the key properties of methyl 7-[4-(1-butoxyethoxy)phenyl]-1-[(2-methylpyrazol-3-yl)methyl]-2,3-dihydro-1-benzazepine-4-carboxylate?
methyl 7-[4-(1-butoxyethoxy)phenyl]-1-[(2-methylpyrazol-3-yl)methyl]-2,3-dihydro-1-benzazepine-4-carboxylate has a molecular weight of 489.62 g/mol, XLogP of 5.60, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[4-(1-butoxyethoxy)phenyl]-1-[(2-methylpyrazol-3-yl)methyl]-2,3-dihydro-1-benzazepine-4-carboxylate is sourced from PubChem (CID 22329267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).