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

C25H38N4O2 — CID 123255940

IUPAC3,9-dimethyl-N-(2-morpholin-4-ylethyl)-2-(piperidin-4-ylmethyl)-3,4-dihydro-2-benzazepine-8-carboxamide
SMILESCc1c(C(=O)NCCN2CCOCC2)ccc2c1=CN(CC1CCNCC1)C(C)CC=2
InChIInChI=1S/C25H38N4O2/c1-19-3-4-22-5-6-23(25(30)27-11-12-28-13-15-31-16-14-28)20(2)24(22)18-29(19)17-21-7-9-26-10-8-21/h4-6,18-19,21,26H,3,7-17H2,1-2H3,(H,27,30)
InChIKeyGXEQAHRPDORDHU-UHFFFAOYSA-N
MW426.61 g/mol
LogP0.67
Rot. Bonds6

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

3,9-dimethyl-N-(2-morpholin-4-ylethyl)-2-(piperidin-4-ylmethyl)-3,4-dihydro-2-benzazepine-8-carboxamide (PubChem CID 123255940) has the molecular formula C25H38N4O2 and a molecular weight of 426.61 g/mol. Its IUPAC name is 3,9-dimethyl-N-(2-morpholin-4-ylethyl)-2-(piperidin-4-ylmethyl)-3,4-dihydro-2-benzazepine-8-carboxamide.

Molecular Properties

Compound Name3,9-dimethyl-N-(2-morpholin-4-ylethyl)-2-(piperidin-4-ylmethyl)-3,4-dihydro-2-benzazepine-8-carboxamide
PubChem CID123255940
Molecular FormulaC25H38N4O2
Molecular Weight426.61 g/mol
Exact Mass426.30
IUPAC Name3,9-dimethyl-N-(2-morpholin-4-ylethyl)-2-(piperidin-4-ylmethyl)-3,4-dihydro-2-benzazepine-8-carboxamide
SMILESCc1c(C(=O)NCCN2CCOCC2)ccc2c1=CN(CC1CCNCC1)C(C)CC=2
InChIInChI=1S/C25H38N4O2/c1-19-3-4-22-5-6-23(25(30)27-11-12-28-13-15-31-16-14-28)20(2)24(22)18-29(19)17-21-7-9-26-10-8-21/h4-6,18-19,21,26H,3,7-17H2,1-2H3,(H,27,30)
InChIKeyGXEQAHRPDORDHU-UHFFFAOYSA-N
XLogP0.67
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.61
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,9-dimethyl-N-(2-morpholin-4-ylethyl)-2-(piperidin-4-ylmethyl)-3,4-dihydro-2-benzazepine-8-carboxamide?
The IUPAC name of 3,9-dimethyl-N-(2-morpholin-4-ylethyl)-2-(piperidin-4-ylmethyl)-3,4-dihydro-2-benzazepine-8-carboxamide (CID 123255940) is 3,9-dimethyl-N-(2-morpholin-4-ylethyl)-2-(piperidin-4-ylmethyl)-3,4-dihydro-2-benzazepine-8-carboxamide.
What is the SMILES notation for 3,9-dimethyl-N-(2-morpholin-4-ylethyl)-2-(piperidin-4-ylmethyl)-3,4-dihydro-2-benzazepine-8-carboxamide?
The canonical SMILES for 3,9-dimethyl-N-(2-morpholin-4-ylethyl)-2-(piperidin-4-ylmethyl)-3,4-dihydro-2-benzazepine-8-carboxamide is Cc1c(C(=O)NCCN2CCOCC2)ccc2c1=CN(CC1CCNCC1)C(C)CC=2.
What is the InChIKey of 3,9-dimethyl-N-(2-morpholin-4-ylethyl)-2-(piperidin-4-ylmethyl)-3,4-dihydro-2-benzazepine-8-carboxamide?
The InChIKey is GXEQAHRPDORDHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N4O2/c1-19-3-4-22-5-6-23(25(30)27-11-12-28-13-15-31-16-14-28)20(2)24(22)18-29(19)17-21-7-9-26-10-8-21/h4-6,18-19,21,26H,3,7-17H2,1-2H3,(H,27,30).
What are the key properties of 3,9-dimethyl-N-(2-morpholin-4-ylethyl)-2-(piperidin-4-ylmethyl)-3,4-dihydro-2-benzazepine-8-carboxamide?
3,9-dimethyl-N-(2-morpholin-4-ylethyl)-2-(piperidin-4-ylmethyl)-3,4-dihydro-2-benzazepine-8-carboxamide has a molecular weight of 426.61 g/mol, XLogP of 0.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-dimethyl-N-(2-morpholin-4-ylethyl)-2-(piperidin-4-ylmethyl)-3,4-dihydro-2-benzazepine-8-carboxamide is sourced from PubChem (CID 123255940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).