2-[5-[(1S)-1-aminoethyl]-3-phenyl-1,2,4-triazol-1-yl]-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone;hydrochloride

C22H26ClN5O — CID 163341159

IUPAC2-[5-[(1S)-1-aminoethyl]-3-phenyl-1,2,4-triazol-1-yl]-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone;hydrochloride
SMILESC[C@H](N)c1nc(-c2ccccc2)nn1CC(=O)N1CCCc2ccccc2C1.Cl
InChIInChI=1S/C22H25N5O.ClH/c1-16(23)22-24-21(18-9-3-2-4-10-18)25-27(22)15-20(28)26-13-7-12-17-8-5-6-11-19(17)14-26;/h2-6,8-11,16H,7,12-15,23H2,1H3;1H/t16-;/m0./s1
InChIKeyXDYCTEKZTKEPAQ-NTISSMGPSA-N
MW411.94 g/mol
LogP3.36
Rot. Bonds4

About 2-[5-[(1S)-1-aminoethyl]-3-phenyl-1,2,4-triazol-1-yl]-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone;hydrochloride

2-[5-[(1S)-1-aminoethyl]-3-phenyl-1,2,4-triazol-1-yl]-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone;hydrochloride (PubChem CID 163341159) has the molecular formula C22H26ClN5O and a molecular weight of 411.94 g/mol. Its IUPAC name is 2-[5-[(1S)-1-aminoethyl]-3-phenyl-1,2,4-triazol-1-yl]-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone;hydrochloride.

Molecular Properties

Compound Name2-[5-[(1S)-1-aminoethyl]-3-phenyl-1,2,4-triazol-1-yl]-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone;hydrochloride
PubChem CID163341159
Molecular FormulaC22H26ClN5O
Molecular Weight411.94 g/mol
Exact Mass411.18
IUPAC Name2-[5-[(1S)-1-aminoethyl]-3-phenyl-1,2,4-triazol-1-yl]-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone;hydrochloride
SMILESC[C@H](N)c1nc(-c2ccccc2)nn1CC(=O)N1CCCc2ccccc2C1.Cl
InChIInChI=1S/C22H25N5O.ClH/c1-16(23)22-24-21(18-9-3-2-4-10-18)25-27(22)15-20(28)26-13-7-12-17-8-5-6-11-19(17)14-26;/h2-6,8-11,16H,7,12-15,23H2,1H3;1H/t16-;/m0./s1
InChIKeyXDYCTEKZTKEPAQ-NTISSMGPSA-N
XLogP3.36
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.94
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-[(1S)-1-amino-2-methylpropyl]-3-methyl-1,2,4-triazol-1-yl]-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone;hydrochloride
CID 163341350
2-[5-[(1S)-1-aminoethyl]-3-phenyl-1,2,4-triazol-1-yl]-1-(2-methyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)ethanone;dihydrochloride
CID 154921383
2-[5-[(1S)-1-aminoethyl]-3-phenyl-1,2,4-triazol-1-yl]-1-[2-(methoxymethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]ethanone
CID 170504873
2-[5-[(1S)-1-aminoethyl]-3-phenyl-1,2,4-triazol-1-yl]-1-[(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone;hydrochloride
CID 171316830
2-(3-aminopyrazol-1-yl)-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone
CID 63155036
4-(propan-2-ylamino)-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butan-1-one
CID 63153399
2-amino-4-methylsulfanyl-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butan-1-one;hydrochloride
CID 119033267
3-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonylamino)butanoic acid
CID 63153924
3-[ethyl(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)amino]propanoic acid
CID 63153793
2-[5-(4-bromophenyl)tetrazol-2-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 7490439
2-(2-aminophenyl)-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone
CID 63154719
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 5302443

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(1S)-1-aminoethyl]-3-phenyl-1,2,4-triazol-1-yl]-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone;hydrochloride?
The IUPAC name of 2-[5-[(1S)-1-aminoethyl]-3-phenyl-1,2,4-triazol-1-yl]-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone;hydrochloride (CID 163341159) is 2-[5-[(1S)-1-aminoethyl]-3-phenyl-1,2,4-triazol-1-yl]-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone;hydrochloride.
What is the SMILES notation for 2-[5-[(1S)-1-aminoethyl]-3-phenyl-1,2,4-triazol-1-yl]-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone;hydrochloride?
The canonical SMILES for 2-[5-[(1S)-1-aminoethyl]-3-phenyl-1,2,4-triazol-1-yl]-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone;hydrochloride is C[C@H](N)c1nc(-c2ccccc2)nn1CC(=O)N1CCCc2ccccc2C1.Cl.
What is the InChIKey of 2-[5-[(1S)-1-aminoethyl]-3-phenyl-1,2,4-triazol-1-yl]-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone;hydrochloride?
The InChIKey is XDYCTEKZTKEPAQ-NTISSMGPSA-N. The full InChI is InChI=1S/C22H25N5O.ClH/c1-16(23)22-24-21(18-9-3-2-4-10-18)25-27(22)15-20(28)26-13-7-12-17-8-5-6-11-19(17)14-26;/h2-6,8-11,16H,7,12-15,23H2,1H3;1H/t16-;/m0./s1.
What are the key properties of 2-[5-[(1S)-1-aminoethyl]-3-phenyl-1,2,4-triazol-1-yl]-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone;hydrochloride?
2-[5-[(1S)-1-aminoethyl]-3-phenyl-1,2,4-triazol-1-yl]-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone;hydrochloride has a molecular weight of 411.94 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(1S)-1-aminoethyl]-3-phenyl-1,2,4-triazol-1-yl]-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone;hydrochloride is sourced from PubChem (CID 163341159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).