N-[[2-(dimethylamino)-3-pyridinyl]methyl]-5,5-dimethyl-2,4-dihydro-1H-3-benzazepine-3-carboxamide

C21H28N4O — CID 136552974

IUPACN-[[2-(dimethylamino)-3-pyridinyl]methyl]-5,5-dimethyl-2,4-dihydro-1H-3-benzazepine-3-carboxamide
SMILESCN(C)c1ncccc1CNC(=O)N1CCc2ccccc2C(C)(C)C1
InChIInChI=1S/C21H28N4O/c1-21(2)15-25(13-11-16-8-5-6-10-18(16)21)20(26)23-14-17-9-7-12-22-19(17)24(3)4/h5-10,12H,11,13-15H2,1-4H3,(H,23,26)
InChIKeyHQNDWJIBGVNYEV-UHFFFAOYSA-N
MW352.48 g/mol
LogP3.19
Rot. Bonds3

About N-[[2-(dimethylamino)-3-pyridinyl]methyl]-5,5-dimethyl-2,4-dihydro-1H-3-benzazepine-3-carboxamide

N-[[2-(dimethylamino)-3-pyridinyl]methyl]-5,5-dimethyl-2,4-dihydro-1H-3-benzazepine-3-carboxamide (PubChem CID 136552974) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is N-[[2-(dimethylamino)-3-pyridinyl]methyl]-5,5-dimethyl-2,4-dihydro-1H-3-benzazepine-3-carboxamide.

Molecular Properties

Compound NameN-[[2-(dimethylamino)-3-pyridinyl]methyl]-5,5-dimethyl-2,4-dihydro-1H-3-benzazepine-3-carboxamide
PubChem CID136552974
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC NameN-[[2-(dimethylamino)-3-pyridinyl]methyl]-5,5-dimethyl-2,4-dihydro-1H-3-benzazepine-3-carboxamide
SMILESCN(C)c1ncccc1CNC(=O)N1CCc2ccccc2C(C)(C)C1
InChIInChI=1S/C21H28N4O/c1-21(2)15-25(13-11-16-8-5-6-10-18(16)21)20(26)23-14-17-9-7-12-22-19(17)24(3)4/h5-10,12H,11,13-15H2,1-4H3,(H,23,26)
InChIKeyHQNDWJIBGVNYEV-UHFFFAOYSA-N
XLogP3.19
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[[2-(dimethylamino)-3-pyridinyl]methyl]-5,5-dimethyl-2,4-dihydro-1H-3-benzazepine-3-carboxamide with MolForge

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Related Compounds

2-chloro-1-(5,5-dimethyl-2,4-dihydro-1H-3-benzazepin-3-yl)ethanone
CID 166408913
2-(2,3-dihydroindole-1-carbonyl)-N-[[2-(dimethylamino)-3-pyridinyl]methyl]cyclohexane-1-carboxamide
CID 55706236
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[[2-(dimethylamino)-3-pyridinyl]methyl]urea
CID 51082988
(2S)-N-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-(hydroxymethyl)-2-(2-methylpropyl)pyrrolidine-1-carboxamide
CID 99829812
N-[[2-(dimethylamino)-3-pyridinyl]methyl]-3,3-diphenylpropanamide
CID 55692566
1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-(2,2,5,5-tetramethyloxolan-3-yl)urea
CID 75473008
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[[2-(dimethylamino)-3-pyridinyl]methyl]thiophene-2-carboxamide
CID 55961652
(2R)-N-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-phenylbutanamide
CID 51658349
(2R)-N-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-(piperidin-1-ylmethyl)pyrrolidine-1-carboxamide
CID 95598584
2-amino-N-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-phenylacetamide
CID 119850323
1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-[(2R)-1-hydroxypropan-2-yl]urea
CID 94029130
N-[[2-(dimethylamino)-3-pyridinyl]methyl]-9H-xanthene-9-carboxamide
CID 55692804

Frequently Asked Questions

What is the IUPAC name of N-[[2-(dimethylamino)-3-pyridinyl]methyl]-5,5-dimethyl-2,4-dihydro-1H-3-benzazepine-3-carboxamide?
The IUPAC name of N-[[2-(dimethylamino)-3-pyridinyl]methyl]-5,5-dimethyl-2,4-dihydro-1H-3-benzazepine-3-carboxamide (CID 136552974) is N-[[2-(dimethylamino)-3-pyridinyl]methyl]-5,5-dimethyl-2,4-dihydro-1H-3-benzazepine-3-carboxamide.
What is the SMILES notation for N-[[2-(dimethylamino)-3-pyridinyl]methyl]-5,5-dimethyl-2,4-dihydro-1H-3-benzazepine-3-carboxamide?
The canonical SMILES for N-[[2-(dimethylamino)-3-pyridinyl]methyl]-5,5-dimethyl-2,4-dihydro-1H-3-benzazepine-3-carboxamide is CN(C)c1ncccc1CNC(=O)N1CCc2ccccc2C(C)(C)C1.
What is the InChIKey of N-[[2-(dimethylamino)-3-pyridinyl]methyl]-5,5-dimethyl-2,4-dihydro-1H-3-benzazepine-3-carboxamide?
The InChIKey is HQNDWJIBGVNYEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O/c1-21(2)15-25(13-11-16-8-5-6-10-18(16)21)20(26)23-14-17-9-7-12-22-19(17)24(3)4/h5-10,12H,11,13-15H2,1-4H3,(H,23,26).
What are the key properties of N-[[2-(dimethylamino)-3-pyridinyl]methyl]-5,5-dimethyl-2,4-dihydro-1H-3-benzazepine-3-carboxamide?
N-[[2-(dimethylamino)-3-pyridinyl]methyl]-5,5-dimethyl-2,4-dihydro-1H-3-benzazepine-3-carboxamide has a molecular weight of 352.48 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(dimethylamino)-3-pyridinyl]methyl]-5,5-dimethyl-2,4-dihydro-1H-3-benzazepine-3-carboxamide is sourced from PubChem (CID 136552974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).