2-amino-3-methyl-1-[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]pentan-1-one;hydrochloride

C15H30ClN3O2 — CID 119738906

IUPAC2-amino-3-methyl-1-[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]pentan-1-one;hydrochloride
SMILESCCC(C)C(N)C(=O)N1CCCN(C(=O)C(C)C)CC1.Cl
InChIInChI=1S/C15H29N3O2.ClH/c1-5-12(4)13(16)15(20)18-8-6-7-17(9-10-18)14(19)11(2)3;/h11-13H,5-10,16H2,1-4H3;1H
InChIKeyJEFAJYZVCGQAGT-UHFFFAOYSA-N
MW319.88 g/mol
LogP1.50
Rot. Bonds4

About 2-amino-3-methyl-1-[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]pentan-1-one;hydrochloride

2-amino-3-methyl-1-[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]pentan-1-one;hydrochloride (PubChem CID 119738906) has the molecular formula C15H30ClN3O2 and a molecular weight of 319.88 g/mol. Its IUPAC name is 2-amino-3-methyl-1-[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]pentan-1-one;hydrochloride.

Molecular Properties

Compound Name2-amino-3-methyl-1-[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]pentan-1-one;hydrochloride
PubChem CID119738906
Molecular FormulaC15H30ClN3O2
Molecular Weight319.88 g/mol
Exact Mass319.20
IUPAC Name2-amino-3-methyl-1-[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]pentan-1-one;hydrochloride
SMILESCCC(C)C(N)C(=O)N1CCCN(C(=O)C(C)C)CC1.Cl
InChIInChI=1S/C15H29N3O2.ClH/c1-5-12(4)13(16)15(20)18-8-6-7-17(9-10-18)14(19)11(2)3;/h11-13H,5-10,16H2,1-4H3;1H
InChIKeyJEFAJYZVCGQAGT-UHFFFAOYSA-N
XLogP1.50
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.88
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-amino-3-methyl-1-[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]pentan-1-one;hydrochloride with MolForge

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Related Compounds

1-(4-acetyl-1,4-diazepan-1-yl)-2-amino-3-methylpentan-1-one;hydrochloride
CID 119399357
(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-(2-methylpropanoyl)-1,4-diazepan-1-yl]pentan-1-one;hydrochloride
CID 119297853
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

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-methyl-1-[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]pentan-1-one;hydrochloride?
The IUPAC name of 2-amino-3-methyl-1-[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]pentan-1-one;hydrochloride (CID 119738906) is 2-amino-3-methyl-1-[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]pentan-1-one;hydrochloride.
What is the SMILES notation for 2-amino-3-methyl-1-[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]pentan-1-one;hydrochloride?
The canonical SMILES for 2-amino-3-methyl-1-[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]pentan-1-one;hydrochloride is CCC(C)C(N)C(=O)N1CCCN(C(=O)C(C)C)CC1.Cl.
What is the InChIKey of 2-amino-3-methyl-1-[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]pentan-1-one;hydrochloride?
The InChIKey is JEFAJYZVCGQAGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3O2.ClH/c1-5-12(4)13(16)15(20)18-8-6-7-17(9-10-18)14(19)11(2)3;/h11-13H,5-10,16H2,1-4H3;1H.
What are the key properties of 2-amino-3-methyl-1-[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]pentan-1-one;hydrochloride?
2-amino-3-methyl-1-[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]pentan-1-one;hydrochloride has a molecular weight of 319.88 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-methyl-1-[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]pentan-1-one;hydrochloride is sourced from PubChem (CID 119738906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).