1-(4-acetyl-1,4-diazepan-1-yl)-2-amino-3-methylpentan-1-one;hydrochloride

C13H26ClN3O2 — CID 119399357

IUPAC1-(4-acetyl-1,4-diazepan-1-yl)-2-amino-3-methylpentan-1-one;hydrochloride
SMILESCCC(C)C(N)C(=O)N1CCCN(C(C)=O)CC1.Cl
InChIInChI=1S/C13H25N3O2.ClH/c1-4-10(2)12(14)13(18)16-7-5-6-15(8-9-16)11(3)17;/h10,12H,4-9,14H2,1-3H3;1H
InChIKeyZXAITOMKHYUFHU-UHFFFAOYSA-N
MW291.82 g/mol
LogP0.86
Rot. Bonds3

About 1-(4-acetyl-1,4-diazepan-1-yl)-2-amino-3-methylpentan-1-one;hydrochloride

1-(4-acetyl-1,4-diazepan-1-yl)-2-amino-3-methylpentan-1-one;hydrochloride (PubChem CID 119399357) has the molecular formula C13H26ClN3O2 and a molecular weight of 291.82 g/mol. Its IUPAC name is 1-(4-acetyl-1,4-diazepan-1-yl)-2-amino-3-methylpentan-1-one;hydrochloride.

Molecular Properties

Compound Name1-(4-acetyl-1,4-diazepan-1-yl)-2-amino-3-methylpentan-1-one;hydrochloride
PubChem CID119399357
Molecular FormulaC13H26ClN3O2
Molecular Weight291.82 g/mol
Exact Mass291.17
IUPAC Name1-(4-acetyl-1,4-diazepan-1-yl)-2-amino-3-methylpentan-1-one;hydrochloride
SMILESCCC(C)C(N)C(=O)N1CCCN(C(C)=O)CC1.Cl
InChIInChI=1S/C13H25N3O2.ClH/c1-4-10(2)12(14)13(18)16-7-5-6-15(8-9-16)11(3)17;/h10,12H,4-9,14H2,1-3H3;1H
InChIKeyZXAITOMKHYUFHU-UHFFFAOYSA-N
XLogP0.86
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.82
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(4-acetyl-1,4-diazepan-1-yl)-2-amino-3-methylpentan-1-one;hydrochloride with MolForge

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Related Compounds

2-amino-3-methyl-1-[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]pentan-1-one;hydrochloride
CID 119738906
(2S,3S)-2-amino-1-[4-[(2S,3S)-2-amino-3-methylpentanoyl]piperazin-1-yl]-3-methylpentan-1-one
CID 10667783
ethyl 4-(2-amino-3-methylpentanoyl)piperazine-1-carboxylate
CID 61041155
2-amino-3-methyl-1-(1,4-thiazepan-4-yl)pentan-1-one
CID 61419316
(2S)-2-amino-3-methyl-1-(1,4-thiazepan-4-yl)pentan-1-one
CID 61419045
(2S)-2-amino-1-(4-tert-butylpiperazin-1-yl)-3-methylpentan-1-one
CID 61430696
2-amino-1-(4-tert-butylpiperazin-1-yl)-3-methylpentan-1-one
CID 61430985
2-amino-1-(4-cyclopropylpiperazin-1-yl)-3-methylpentan-1-one
CID 54874275
2-[4-[(2S)-2-amino-3-methylpentanoyl]piperazin-1-yl]acetic acid
CID 61173409
2-amino-1-(3-azaspiro[5.5]undecan-3-yl)-3-methylpentan-1-one
CID 62931087
2-amino-1-(2-azaspiro[5.5]undecan-2-yl)-3-methylpentan-1-one;hydrochloride
CID 119784774
2-amino-1-[4-(1-hydroxyethyl)piperidin-1-yl]-3-methylpentan-1-one
CID 103810273

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetyl-1,4-diazepan-1-yl)-2-amino-3-methylpentan-1-one;hydrochloride?
The IUPAC name of 1-(4-acetyl-1,4-diazepan-1-yl)-2-amino-3-methylpentan-1-one;hydrochloride (CID 119399357) is 1-(4-acetyl-1,4-diazepan-1-yl)-2-amino-3-methylpentan-1-one;hydrochloride.
What is the SMILES notation for 1-(4-acetyl-1,4-diazepan-1-yl)-2-amino-3-methylpentan-1-one;hydrochloride?
The canonical SMILES for 1-(4-acetyl-1,4-diazepan-1-yl)-2-amino-3-methylpentan-1-one;hydrochloride is CCC(C)C(N)C(=O)N1CCCN(C(C)=O)CC1.Cl.
What is the InChIKey of 1-(4-acetyl-1,4-diazepan-1-yl)-2-amino-3-methylpentan-1-one;hydrochloride?
The InChIKey is ZXAITOMKHYUFHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O2.ClH/c1-4-10(2)12(14)13(18)16-7-5-6-15(8-9-16)11(3)17;/h10,12H,4-9,14H2,1-3H3;1H.
What are the key properties of 1-(4-acetyl-1,4-diazepan-1-yl)-2-amino-3-methylpentan-1-one;hydrochloride?
1-(4-acetyl-1,4-diazepan-1-yl)-2-amino-3-methylpentan-1-one;hydrochloride has a molecular weight of 291.82 g/mol, XLogP of 0.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetyl-1,4-diazepan-1-yl)-2-amino-3-methylpentan-1-one;hydrochloride is sourced from PubChem (CID 119399357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).