7-[4-(2-butoxyethoxy)phenyl]-1-[(1-methylimidazol-2-yl)methyl]-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide

C41H51N5O4 — CID 3009417

IUPAC7-[4-(2-butoxyethoxy)phenyl]-1-[(1-methylimidazol-2-yl)methyl]-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide
SMILESCCCCOCCOc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(CN(C)C4CCOCC4)cc2)CCN3Cc2nccn2C)cc1
InChIInChI=1S/C41H51N5O4/c1-4-5-22-48-25-26-50-38-13-8-32(9-14-38)33-10-15-39-35(27-33)28-34(16-20-46(39)30-40-42-19-21-44(40)2)41(47)43-36-11-6-31(7-12-36)29-45(3)37-17-23-49-24-18-37/h6-15,19,21,27-28,37H,4-5,16-18,20,22-26,29-30H2,1-3H3,(H,43,47)
InChIKeyPTZBMHHQNDQQSA-UHFFFAOYSA-N
MW677.89 g/mol
LogP7.33
Rot. Bonds15

About 7-[4-(2-butoxyethoxy)phenyl]-1-[(1-methylimidazol-2-yl)methyl]-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide

7-[4-(2-butoxyethoxy)phenyl]-1-[(1-methylimidazol-2-yl)methyl]-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide (PubChem CID 3009417) has the molecular formula C41H51N5O4 and a molecular weight of 677.89 g/mol. Its IUPAC name is 7-[4-(2-butoxyethoxy)phenyl]-1-[(1-methylimidazol-2-yl)methyl]-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide.

Molecular Properties

Compound Name7-[4-(2-butoxyethoxy)phenyl]-1-[(1-methylimidazol-2-yl)methyl]-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide
PubChem CID3009417
Molecular FormulaC41H51N5O4
Molecular Weight677.89 g/mol
Exact Mass677.39
IUPAC Name7-[4-(2-butoxyethoxy)phenyl]-1-[(1-methylimidazol-2-yl)methyl]-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide
SMILESCCCCOCCOc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(CN(C)C4CCOCC4)cc2)CCN3Cc2nccn2C)cc1
InChIInChI=1S/C41H51N5O4/c1-4-5-22-48-25-26-50-38-13-8-32(9-14-38)33-10-15-39-35(27-33)28-34(16-20-46(39)30-40-42-19-21-44(40)2)41(47)43-36-11-6-31(7-12-36)29-45(3)37-17-23-49-24-18-37/h6-15,19,21,27-28,37H,4-5,16-18,20,22-26,29-30H2,1-3H3,(H,43,47)
InChIKeyPTZBMHHQNDQQSA-UHFFFAOYSA-N
XLogP7.33
TPSA81.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.89
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(2-butoxyethoxy)phenyl]-1-[(1-methylimidazol-2-yl)methyl]-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide?
The IUPAC name of 7-[4-(2-butoxyethoxy)phenyl]-1-[(1-methylimidazol-2-yl)methyl]-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide (CID 3009417) is 7-[4-(2-butoxyethoxy)phenyl]-1-[(1-methylimidazol-2-yl)methyl]-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide.
What is the SMILES notation for 7-[4-(2-butoxyethoxy)phenyl]-1-[(1-methylimidazol-2-yl)methyl]-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide?
The canonical SMILES for 7-[4-(2-butoxyethoxy)phenyl]-1-[(1-methylimidazol-2-yl)methyl]-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide is CCCCOCCOc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(CN(C)C4CCOCC4)cc2)CCN3Cc2nccn2C)cc1.
What is the InChIKey of 7-[4-(2-butoxyethoxy)phenyl]-1-[(1-methylimidazol-2-yl)methyl]-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide?
The InChIKey is PTZBMHHQNDQQSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H51N5O4/c1-4-5-22-48-25-26-50-38-13-8-32(9-14-38)33-10-15-39-35(27-33)28-34(16-20-46(39)30-40-42-19-21-44(40)2)41(47)43-36-11-6-31(7-12-36)29-45(3)37-17-23-49-24-18-37/h6-15,19,21,27-28,37H,4-5,16-18,20,22-26,29-30H2,1-3H3,(H,43,47).
What are the key properties of 7-[4-(2-butoxyethoxy)phenyl]-1-[(1-methylimidazol-2-yl)methyl]-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide?
7-[4-(2-butoxyethoxy)phenyl]-1-[(1-methylimidazol-2-yl)methyl]-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide has a molecular weight of 677.89 g/mol, XLogP of 7.33, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(2-butoxyethoxy)phenyl]-1-[(1-methylimidazol-2-yl)methyl]-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide is sourced from PubChem (CID 3009417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).