N-benzyl-3-(2-methylpropyl)-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide

C22H28N2O — CID 58277930

IUPACN-benzyl-3-(2-methylpropyl)-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide
SMILESCC(C)CN1CCc2ccc(C(=O)NCc3ccccc3)cc2CC1
InChIInChI=1S/C22H28N2O/c1-17(2)16-24-12-10-19-8-9-21(14-20(19)11-13-24)22(25)23-15-18-6-4-3-5-7-18/h3-9,14,17H,10-13,15-16H2,1-2H3,(H,23,25)
InChIKeyBVJUODPSQZHPDD-UHFFFAOYSA-N
MW336.48 g/mol
LogP3.67
Rot. Bonds5

About N-benzyl-3-(2-methylpropyl)-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide

N-benzyl-3-(2-methylpropyl)-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide (PubChem CID 58277930) has the molecular formula C22H28N2O and a molecular weight of 336.48 g/mol. Its IUPAC name is N-benzyl-3-(2-methylpropyl)-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide.

Molecular Properties

Compound NameN-benzyl-3-(2-methylpropyl)-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide
PubChem CID58277930
Molecular FormulaC22H28N2O
Molecular Weight336.48 g/mol
Exact Mass336.22
IUPAC NameN-benzyl-3-(2-methylpropyl)-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide
SMILESCC(C)CN1CCc2ccc(C(=O)NCc3ccccc3)cc2CC1
InChIInChI=1S/C22H28N2O/c1-17(2)16-24-12-10-19-8-9-21(14-20(19)11-13-24)22(25)23-15-18-6-4-3-5-7-18/h3-9,14,17H,10-13,15-16H2,1-2H3,(H,23,25)
InChIKeyBVJUODPSQZHPDD-UHFFFAOYSA-N
XLogP3.67
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-(2-methylpropyl)-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide?
The IUPAC name of N-benzyl-3-(2-methylpropyl)-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide (CID 58277930) is N-benzyl-3-(2-methylpropyl)-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide.
What is the SMILES notation for N-benzyl-3-(2-methylpropyl)-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide?
The canonical SMILES for N-benzyl-3-(2-methylpropyl)-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide is CC(C)CN1CCc2ccc(C(=O)NCc3ccccc3)cc2CC1.
What is the InChIKey of N-benzyl-3-(2-methylpropyl)-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide?
The InChIKey is BVJUODPSQZHPDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O/c1-17(2)16-24-12-10-19-8-9-21(14-20(19)11-13-24)22(25)23-15-18-6-4-3-5-7-18/h3-9,14,17H,10-13,15-16H2,1-2H3,(H,23,25).
What are the key properties of N-benzyl-3-(2-methylpropyl)-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide?
N-benzyl-3-(2-methylpropyl)-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide has a molecular weight of 336.48 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-(2-methylpropyl)-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide is sourced from PubChem (CID 58277930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).