N-(2-methoxyethyl)-3,9-dimethyl-2-(piperidin-4-ylmethyl)-3,4-dihydro-2-benzazepine-8-carboxamide

C22H33N3O2 — CID 123257785

IUPACN-(2-methoxyethyl)-3,9-dimethyl-2-(piperidin-4-ylmethyl)-3,4-dihydro-2-benzazepine-8-carboxamide
SMILESCOCCNC(=O)c1ccc2c(c1C)=CN(CC1CCNCC1)C(C)CC=2
InChIInChI=1S/C22H33N3O2/c1-16-4-5-19-6-7-20(22(26)24-12-13-27-3)17(2)21(19)15-25(16)14-18-8-10-23-11-9-18/h5-7,15-16,18,23H,4,8-14H2,1-3H3,(H,24,26)
InChIKeyMGYJCBWMZTYFIG-UHFFFAOYSA-N
MW371.53 g/mol
LogP0.98
Rot. Bonds6

About N-(2-methoxyethyl)-3,9-dimethyl-2-(piperidin-4-ylmethyl)-3,4-dihydro-2-benzazepine-8-carboxamide

N-(2-methoxyethyl)-3,9-dimethyl-2-(piperidin-4-ylmethyl)-3,4-dihydro-2-benzazepine-8-carboxamide (PubChem CID 123257785) has the molecular formula C22H33N3O2 and a molecular weight of 371.53 g/mol. Its IUPAC name is N-(2-methoxyethyl)-3,9-dimethyl-2-(piperidin-4-ylmethyl)-3,4-dihydro-2-benzazepine-8-carboxamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-3,9-dimethyl-2-(piperidin-4-ylmethyl)-3,4-dihydro-2-benzazepine-8-carboxamide
PubChem CID123257785
Molecular FormulaC22H33N3O2
Molecular Weight371.53 g/mol
Exact Mass371.26
IUPAC NameN-(2-methoxyethyl)-3,9-dimethyl-2-(piperidin-4-ylmethyl)-3,4-dihydro-2-benzazepine-8-carboxamide
SMILESCOCCNC(=O)c1ccc2c(c1C)=CN(CC1CCNCC1)C(C)CC=2
InChIInChI=1S/C22H33N3O2/c1-16-4-5-19-6-7-20(22(26)24-12-13-27-3)17(2)21(19)15-25(16)14-18-8-10-23-11-9-18/h5-7,15-16,18,23H,4,8-14H2,1-3H3,(H,24,26)
InChIKeyMGYJCBWMZTYFIG-UHFFFAOYSA-N
XLogP0.98
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 N-(2-methoxyethyl)-3,9-dimethyl-2-(piperidin-4-ylmethyl)-3,4-dihydro-2-benzazepine-8-carboxamide?
The IUPAC name of N-(2-methoxyethyl)-3,9-dimethyl-2-(piperidin-4-ylmethyl)-3,4-dihydro-2-benzazepine-8-carboxamide (CID 123257785) is N-(2-methoxyethyl)-3,9-dimethyl-2-(piperidin-4-ylmethyl)-3,4-dihydro-2-benzazepine-8-carboxamide.
What is the SMILES notation for N-(2-methoxyethyl)-3,9-dimethyl-2-(piperidin-4-ylmethyl)-3,4-dihydro-2-benzazepine-8-carboxamide?
The canonical SMILES for N-(2-methoxyethyl)-3,9-dimethyl-2-(piperidin-4-ylmethyl)-3,4-dihydro-2-benzazepine-8-carboxamide is COCCNC(=O)c1ccc2c(c1C)=CN(CC1CCNCC1)C(C)CC=2.
What is the InChIKey of N-(2-methoxyethyl)-3,9-dimethyl-2-(piperidin-4-ylmethyl)-3,4-dihydro-2-benzazepine-8-carboxamide?
The InChIKey is MGYJCBWMZTYFIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O2/c1-16-4-5-19-6-7-20(22(26)24-12-13-27-3)17(2)21(19)15-25(16)14-18-8-10-23-11-9-18/h5-7,15-16,18,23H,4,8-14H2,1-3H3,(H,24,26).
What are the key properties of N-(2-methoxyethyl)-3,9-dimethyl-2-(piperidin-4-ylmethyl)-3,4-dihydro-2-benzazepine-8-carboxamide?
N-(2-methoxyethyl)-3,9-dimethyl-2-(piperidin-4-ylmethyl)-3,4-dihydro-2-benzazepine-8-carboxamide has a molecular weight of 371.53 g/mol, XLogP of 0.98, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-3,9-dimethyl-2-(piperidin-4-ylmethyl)-3,4-dihydro-2-benzazepine-8-carboxamide is sourced from PubChem (CID 123257785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).