2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)benzenecarboximidamide

C18H21N3 — CID 81268399

IUPAC2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N2CCCCc3ccccc32)cc1C
InChIInChI=1S/C18H21N3/c1-13-12-15(9-10-16(13)18(19)20)21-11-5-4-7-14-6-2-3-8-17(14)21/h2-3,6,8-10,12H,4-5,7,11H2,1H3,(H3,19,20)
InChIKeyUSUBASNJOGYTBX-UHFFFAOYSA-N
MW279.39 g/mol
LogP3.75
Rot. Bonds2

About 2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)benzenecarboximidamide

2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)benzenecarboximidamide (PubChem CID 81268399) has the molecular formula C18H21N3 and a molecular weight of 279.39 g/mol. Its IUPAC name is 2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)benzenecarboximidamide.

Molecular Properties

Compound Name2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)benzenecarboximidamide
PubChem CID81268399
Molecular FormulaC18H21N3
Molecular Weight279.39 g/mol
Exact Mass279.17
IUPAC Name2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N2CCCCc3ccccc32)cc1C
InChIInChI=1S/C18H21N3/c1-13-12-15(9-10-16(13)18(19)20)21-11-5-4-7-14-6-2-3-8-17(14)21/h2-3,6,8-10,12H,4-5,7,11H2,1H3,(H3,19,20)
InChIKeyUSUBASNJOGYTBX-UHFFFAOYSA-N
XLogP3.75
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-(3,4-dihydro-2H-quinolin-1-yl)-2-methylbenzoic acid
CID 62136292
2-(3,4-dihydro-2H-quinolin-1-yl)-3-methylbenzenecarboximidamide
CID 107109980
4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbenzenecarboximidamide
CID 81278399
4-(azocan-1-yl)-2-methylbenzenecarboximidamide
CID 81279161
4-(2,3-dihydroindol-1-yl)benzenecarboximidamide;hydrochloride
CID 47002856
2-methyl-4-(2-methylazepan-1-yl)benzenecarboximidamide
CID 81279467
4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylbenzenecarboximidamide
CID 81268554
1-[4-(3,4-dihydro-2H-quinolin-1-yl)-2-methylphenyl]-N-methylmethanamine
CID 62134837
2-methyl-4-thiomorpholin-4-ylbenzenecarboximidamide
CID 81278736
4-(3,4-dihydro-2H-quinolin-1-ylmethyl)-3-methylbenzenecarboximidamide
CID 114483358
4-bromo-2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)benzenecarbothioamide
CID 114903311
2-methyl-4-(4-propan-2-ylpiperazin-1-yl)benzenecarboximidamide
CID 81279590

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)benzenecarboximidamide?
The IUPAC name of 2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)benzenecarboximidamide (CID 81268399) is 2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)benzenecarboximidamide.
What is the SMILES notation for 2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)benzenecarboximidamide?
The canonical SMILES for 2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)benzenecarboximidamide is [H]/N=C(\N)c1ccc(N2CCCCc3ccccc32)cc1C.
What is the InChIKey of 2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)benzenecarboximidamide?
The InChIKey is USUBASNJOGYTBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3/c1-13-12-15(9-10-16(13)18(19)20)21-11-5-4-7-14-6-2-3-8-17(14)21/h2-3,6,8-10,12H,4-5,7,11H2,1H3,(H3,19,20).
What are the key properties of 2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)benzenecarboximidamide?
2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)benzenecarboximidamide has a molecular weight of 279.39 g/mol, XLogP of 3.75, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)benzenecarboximidamide is sourced from PubChem (CID 81268399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).