N-[3-[methyl(propan-2-yl)amino]phenyl]-2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxamide

C21H27N3O — CID 119046224

IUPACN-[3-[methyl(propan-2-yl)amino]phenyl]-2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxamide
SMILESCC(C)N(C)c1cccc(NC(=O)c2ccc3c(c2)CCNCC3)c1
InChIInChI=1S/C21H27N3O/c1-15(2)24(3)20-6-4-5-19(14-20)23-21(25)18-8-7-16-9-11-22-12-10-17(16)13-18/h4-8,13-15,22H,9-12H2,1-3H3,(H,23,25)
InChIKeyZKQKOHSZHJGANE-UHFFFAOYSA-N
MW337.47 g/mol
LogP3.47
Rot. Bonds4

About N-[3-[methyl(propan-2-yl)amino]phenyl]-2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxamide

N-[3-[methyl(propan-2-yl)amino]phenyl]-2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxamide (PubChem CID 119046224) has the molecular formula C21H27N3O and a molecular weight of 337.47 g/mol. Its IUPAC name is N-[3-[methyl(propan-2-yl)amino]phenyl]-2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxamide.

Molecular Properties

Compound NameN-[3-[methyl(propan-2-yl)amino]phenyl]-2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxamide
PubChem CID119046224
Molecular FormulaC21H27N3O
Molecular Weight337.47 g/mol
Exact Mass337.22
IUPAC NameN-[3-[methyl(propan-2-yl)amino]phenyl]-2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxamide
SMILESCC(C)N(C)c1cccc(NC(=O)c2ccc3c(c2)CCNCC3)c1
InChIInChI=1S/C21H27N3O/c1-15(2)24(3)20-6-4-5-19(14-20)23-21(25)18-8-7-16-9-11-22-12-10-17(16)13-18/h4-8,13-15,22H,9-12H2,1-3H3,(H,23,25)
InChIKeyZKQKOHSZHJGANE-UHFFFAOYSA-N
XLogP3.47
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-[methyl(propan-2-yl)amino]phenyl]-3-piperidin-4-ylbutanamide
CID 119883178
N-[4-[ethyl(propan-2-yl)amino]phenyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 18267387
N-(3-methylsulfanylphenyl)-2,3-dihydro-1H-indene-5-carboxamide
CID 9402797
N-[3-[methyl(propan-2-yl)amino]phenyl]-2H-triazole-4-carboxamide
CID 56785425
N-[4-(dimethylsulfamoyl)phenyl]-2,3-dihydro-1H-indene-5-carboxamide
CID 9011603
7,7-dimethyl-N-phenyl-5,6,8,9-tetrahydrobenzo[7]annulene-3-carboxamide
CID 54464525
1-[3-(dimethylamino)phenyl]-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)urea
CID 66935946
N-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-2,3-dihydro-1H-indene-5-carboxamide
CID 43823245
N-(4-acetylphenyl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 9191578
N-(4-fluorophenyl)-2,3-dihydro-1H-indene-5-carboxamide
CID 17495760
(2R)-N-[3-[methyl(propan-2-yl)amino]phenyl]piperidine-2-carboxamide;dihydrochloride
CID 119883129
N-[3-(dimethylamino)phenyl]-2-oxo-1,3-dihydroindole-5-carboxamide
CID 108784695

Frequently Asked Questions

What is the IUPAC name of N-[3-[methyl(propan-2-yl)amino]phenyl]-2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxamide?
The IUPAC name of N-[3-[methyl(propan-2-yl)amino]phenyl]-2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxamide (CID 119046224) is N-[3-[methyl(propan-2-yl)amino]phenyl]-2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxamide.
What is the SMILES notation for N-[3-[methyl(propan-2-yl)amino]phenyl]-2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxamide?
The canonical SMILES for N-[3-[methyl(propan-2-yl)amino]phenyl]-2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxamide is CC(C)N(C)c1cccc(NC(=O)c2ccc3c(c2)CCNCC3)c1.
What is the InChIKey of N-[3-[methyl(propan-2-yl)amino]phenyl]-2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxamide?
The InChIKey is ZKQKOHSZHJGANE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O/c1-15(2)24(3)20-6-4-5-19(14-20)23-21(25)18-8-7-16-9-11-22-12-10-17(16)13-18/h4-8,13-15,22H,9-12H2,1-3H3,(H,23,25).
What are the key properties of N-[3-[methyl(propan-2-yl)amino]phenyl]-2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxamide?
N-[3-[methyl(propan-2-yl)amino]phenyl]-2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxamide has a molecular weight of 337.47 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[methyl(propan-2-yl)amino]phenyl]-2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxamide is sourced from PubChem (CID 119046224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).