(2S)-2-amino-4-methyl-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)pentanamide;dihydrochloride

C18H28Cl2N4O — CID 119829323

IUPAC(2S)-2-amino-4-methyl-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)pentanamide;dihydrochloride
SMILESCC(C)C[C@H](N)C(=O)Nc1ccc2c(c1)nc1n2CCCCC1.Cl.Cl
InChIInChI=1S/C18H26N4O.2ClH/c1-12(2)10-14(19)18(23)20-13-7-8-16-15(11-13)21-17-6-4-3-5-9-22(16)17;;/h7-8,11-12,14H,3-6,9-10,19H2,1-2H3,(H,20,23);2*1H/t14-;;/m0../s1
InChIKeyIDGBMSDRXQEPBW-UTLKBRERSA-N
MW387.36 g/mol
LogP3.92
Rot. Bonds4

About (2S)-2-amino-4-methyl-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)pentanamide;dihydrochloride

(2S)-2-amino-4-methyl-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)pentanamide;dihydrochloride (PubChem CID 119829323) has the molecular formula C18H28Cl2N4O and a molecular weight of 387.36 g/mol. Its IUPAC name is (2S)-2-amino-4-methyl-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)pentanamide;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-4-methyl-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)pentanamide;dihydrochloride
PubChem CID119829323
Molecular FormulaC18H28Cl2N4O
Molecular Weight387.36 g/mol
Exact Mass386.16
IUPAC Name(2S)-2-amino-4-methyl-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)pentanamide;dihydrochloride
SMILESCC(C)C[C@H](N)C(=O)Nc1ccc2c(c1)nc1n2CCCCC1.Cl.Cl
InChIInChI=1S/C18H26N4O.2ClH/c1-12(2)10-14(19)18(23)20-13-7-8-16-15(11-13)21-17-6-4-3-5-9-22(16)17;;/h7-8,11-12,14H,3-6,9-10,19H2,1-2H3,(H,20,23);2*1H/t14-;;/m0../s1
InChIKeyIDGBMSDRXQEPBW-UTLKBRERSA-N
XLogP3.92
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.36
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(methylamino)-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)acetamide;hydrochloride
CID 120703565
2-methylsulfanyl-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)acetamide
CID 17434505
(2S)-2-amino-N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-4-methylpentanamide;dihydrochloride
CID 119842860
4-(aminomethyl)-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)oxane-4-carboxamide
CID 120937859
5-amino-2-methyl-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)benzamide
CID 120639719
(2S)-2-amino-4-methyl-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)pentanamide;dihydrochloride
CID 119839224
3-(2-methylpropyl)-4-oxo-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)phthalazine-1-carboxamide
CID 112768071
(2S)-2-amino-4-methyl-N-quinoxalin-6-ylpentanamide
CID 61179769
N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)piperidine-3-carboxamide;dihydrochloride
CID 119829247
2-(benzotriazol-1-yl)-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)acetamide
CID 17452731
4-methyl-4-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-ylcarbamoylamino)pentanoic acid
CID 122074288
2-bromo-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)benzamide
CID 40704476

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methyl-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)pentanamide;dihydrochloride?
The IUPAC name of (2S)-2-amino-4-methyl-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)pentanamide;dihydrochloride (CID 119829323) is (2S)-2-amino-4-methyl-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)pentanamide;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-4-methyl-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)pentanamide;dihydrochloride?
The canonical SMILES for (2S)-2-amino-4-methyl-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)pentanamide;dihydrochloride is CC(C)C[C@H](N)C(=O)Nc1ccc2c(c1)nc1n2CCCCC1.Cl.Cl.
What is the InChIKey of (2S)-2-amino-4-methyl-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)pentanamide;dihydrochloride?
The InChIKey is IDGBMSDRXQEPBW-UTLKBRERSA-N. The full InChI is InChI=1S/C18H26N4O.2ClH/c1-12(2)10-14(19)18(23)20-13-7-8-16-15(11-13)21-17-6-4-3-5-9-22(16)17;;/h7-8,11-12,14H,3-6,9-10,19H2,1-2H3,(H,20,23);2*1H/t14-;;/m0../s1.
What are the key properties of (2S)-2-amino-4-methyl-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)pentanamide;dihydrochloride?
(2S)-2-amino-4-methyl-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)pentanamide;dihydrochloride has a molecular weight of 387.36 g/mol, XLogP of 3.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methyl-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)pentanamide;dihydrochloride is sourced from PubChem (CID 119829323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).