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

C14H28ClN3O2 — CID 119738900

IUPAC2-methyl-3-(methylamino)-1-[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride
SMILESCNCC(C)C(=O)N1CCCN(C(=O)C(C)C)CC1.Cl
InChIInChI=1S/C14H27N3O2.ClH/c1-11(2)13(18)16-6-5-7-17(9-8-16)14(19)12(3)10-15-4;/h11-12,15H,5-10H2,1-4H3;1H
InChIKeyQGDZIAMTHNGWMG-UHFFFAOYSA-N
MW305.85 g/mol
LogP0.98
Rot. Bonds4

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

2-methyl-3-(methylamino)-1-[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride (PubChem CID 119738900) has the molecular formula C14H28ClN3O2 and a molecular weight of 305.85 g/mol. Its IUPAC name is 2-methyl-3-(methylamino)-1-[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride.

Molecular Properties

Compound Name2-methyl-3-(methylamino)-1-[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride
PubChem CID119738900
Molecular FormulaC14H28ClN3O2
Molecular Weight305.85 g/mol
Exact Mass305.19
IUPAC Name2-methyl-3-(methylamino)-1-[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride
SMILESCNCC(C)C(=O)N1CCCN(C(=O)C(C)C)CC1.Cl
InChIInChI=1S/C14H27N3O2.ClH/c1-11(2)13(18)16-6-5-7-17(9-8-16)14(19)12(3)10-15-4;/h11-12,15H,5-10H2,1-4H3;1H
InChIKeyQGDZIAMTHNGWMG-UHFFFAOYSA-N
XLogP0.98
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.85
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

1-(4,4-dimethylazepan-1-yl)-2-methyl-3-(methylamino)propan-1-one;hydrochloride
CID 119803717
2-methyl-3-(methylamino)-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]propan-1-one
CID 119844308
N-ethyl-4-[2-methyl-3-(methylamino)propanoyl]piperazine-1-carboxamide;hydrochloride
CID 119695730
1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride
CID 119747803
2,2-dimethyl-1-[4-[2-methyl-3-(methylamino)propanoyl]piperazin-1-yl]propan-1-one
CID 119708836
2-methyl-3-(methylamino)-1-thiomorpholin-4-ylpropan-1-one
CID 79196742
1-(4-cyclopropylpiperazin-1-yl)-2-methyl-3-(methylamino)propan-1-one
CID 79202628
1-(4,4-diethylpiperidin-1-yl)-2-methyl-3-(methylamino)propan-1-one
CID 79202240
1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-methyl-3-(methylamino)propan-1-one;dihydrochloride
CID 119838984
2-methyl-3-(methylamino)-1-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride
CID 119738850
1-(azetidin-1-yl)-2-methylpropan-1-one;2-methyl-1-piperidin-1-ylpropan-1-one;2-methyl-1-pyrrolidin-1-ylpropan-1-one
CID 163844566
2-methyl-3-(methylamino)-1-(4-phenylpiperazin-1-yl)propan-1-one;dihydrochloride
CID 119826867

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(methylamino)-1-[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride?
The IUPAC name of 2-methyl-3-(methylamino)-1-[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride (CID 119738900) is 2-methyl-3-(methylamino)-1-[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride.
What is the SMILES notation for 2-methyl-3-(methylamino)-1-[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride?
The canonical SMILES for 2-methyl-3-(methylamino)-1-[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride is CNCC(C)C(=O)N1CCCN(C(=O)C(C)C)CC1.Cl.
What is the InChIKey of 2-methyl-3-(methylamino)-1-[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride?
The InChIKey is QGDZIAMTHNGWMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O2.ClH/c1-11(2)13(18)16-6-5-7-17(9-8-16)14(19)12(3)10-15-4;/h11-12,15H,5-10H2,1-4H3;1H.
What are the key properties of 2-methyl-3-(methylamino)-1-[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride?
2-methyl-3-(methylamino)-1-[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride has a molecular weight of 305.85 g/mol, XLogP of 0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(methylamino)-1-[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride is sourced from PubChem (CID 119738900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).