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

C41H51N5O4 — CID 173179935

IUPAC7-[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
SMILESCCCCOCCOc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(C(Cc4nccn4CCC)=NO)cc2)CCN3CC(C)C)cc1
InChIInChI=1S/C41H51N5O4/c1-5-7-23-49-24-25-50-37-15-10-31(11-16-37)33-12-17-39-35(26-33)27-34(18-21-46(39)29-30(3)4)41(47)43-36-13-8-32(9-14-36)38(44-48)28-40-42-19-22-45(40)20-6-2/h8-17,19,22,26-27,30,48H,5-7,18,20-21,23-25,28-29H2,1-4H3,(H,43,47)
InChIKeySKLXQWPOOZFFSE-UHFFFAOYSA-N
MW677.89 g/mol
LogP8.46
Rot. Bonds17

About 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

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 (PubChem CID 173179935) has the molecular formula C41H51N5O4 and a molecular weight of 677.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[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
PubChem CID173179935
Molecular FormulaC41H51N5O4
Molecular Weight677.89 g/mol
Exact Mass677.39
IUPAC Name7-[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
SMILESCCCCOCCOc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(C(Cc4nccn4CCC)=NO)cc2)CCN3CC(C)C)cc1
InChIInChI=1S/C41H51N5O4/c1-5-7-23-49-24-25-50-37-15-10-31(11-16-37)33-12-17-39-35(26-33)27-34(18-21-46(39)29-30(3)4)41(47)43-36-13-8-32(9-14-36)38(44-48)28-40-42-19-22-45(40)20-6-2/h8-17,19,22,26-27,30,48H,5-7,18,20-21,23-25,28-29H2,1-4H3,(H,43,47)
InChIKeySKLXQWPOOZFFSE-UHFFFAOYSA-N
XLogP8.46
TPSA101.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.89
LogP ≤ 58.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

9-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(1-propylimidazol-2-yl)methylsulfinyl]phenyl]-2,3,4,5-tetrahydro-1-benzazonine-6-carboxamide
CID 90738099
8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[3-methyl-4-[(1-propylimidazol-2-yl)methylsulfinyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide
CID 91277898
7-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-(pyrimidin-2-ylmethylsulfinyl)phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide
CID 3013555
7-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-(pyridin-2-ylmethylsulfinyl)phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide
CID 3013549
7-[4-(2-butoxyethoxy)phenyl]-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-1-(2-methylpropyl)-2,3-dihydro-1-benzazepine-4-carboxamide
CID 3009409
(5E)-8-[4-(2-butoxyethoxy)phenyl]-N-[3-methyl-4-[(5-methyl-3-propylimidazol-4-yl)methylsulfanyl]phenyl]-1-(2-methylpropyl)-3,4-dihydro-2H-1-benzazocine-5-carboxamide
CID 87530390
(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[3-methyl-4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide
CID 87530471
8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide;methanesulfonic acid
CID 172771439
8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide;methyl hydrogen sulfite
CID 157049398
(5E)-8-[4-(2-butoxyethoxy)phenyl]-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-1-(2-methylpropyl)-3,4-dihydro-2H-1-benzazocine-5-carboxamide
CID 10233302
(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[3-methyl-4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide
CID 87530527
1-(2-methylpropyl)-7-[4-(2-propoxyethoxy)phenyl]-2,3-dihydro-1-benzazepine-4-carboxylic acid
CID 22329260

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCOCCOc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(C(Cc4nccn4CCC)=NO)cc2)CCN3CC(C)C)cc1.
What is the InChIKey of 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?
The InChIKey is SKLXQWPOOZFFSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H51N5O4/c1-5-7-23-49-24-25-50-37-15-10-31(11-16-37)33-12-17-39-35(26-33)27-34(18-21-46(39)29-30(3)4)41(47)43-36-13-8-32(9-14-36)38(44-48)28-40-42-19-22-45(40)20-6-2/h8-17,19,22,26-27,30,48H,5-7,18,20-21,23-25,28-29H2,1-4H3,(H,43,47).
What are the key properties of 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?
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 has a molecular weight of 677.89 g/mol, XLogP of 8.46, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 173179935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).