1-[3-(methylamino)piperidin-1-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-one;hydrochloride

C13H22ClN5O3 — CID 119488681

IUPAC1-[3-(methylamino)piperidin-1-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-one;hydrochloride
SMILESCNC1CCCN(C(=O)CCn2cc([N+](=O)[O-])nc2C)C1.Cl
InChIInChI=1S/C13H21N5O3.ClH/c1-10-15-12(18(20)21)9-16(10)7-5-13(19)17-6-3-4-11(8-17)14-2;/h9,11,14H,3-8H2,1-2H3;1H
InChIKeyBOSFLXAJIXJJEV-UHFFFAOYSA-N
MW331.80 g/mol
LogP1.12
Rot. Bonds5

About 1-[3-(methylamino)piperidin-1-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-one;hydrochloride

1-[3-(methylamino)piperidin-1-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-one;hydrochloride (PubChem CID 119488681) has the molecular formula C13H22ClN5O3 and a molecular weight of 331.80 g/mol. Its IUPAC name is 1-[3-(methylamino)piperidin-1-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[3-(methylamino)piperidin-1-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-one;hydrochloride
PubChem CID119488681
Molecular FormulaC13H22ClN5O3
Molecular Weight331.80 g/mol
Exact Mass331.14
IUPAC Name1-[3-(methylamino)piperidin-1-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-one;hydrochloride
SMILESCNC1CCCN(C(=O)CCn2cc([N+](=O)[O-])nc2C)C1.Cl
InChIInChI=1S/C13H21N5O3.ClH/c1-10-15-12(18(20)21)9-16(10)7-5-13(19)17-6-3-4-11(8-17)14-2;/h9,11,14H,3-8H2,1-2H3;1H
InChIKeyBOSFLXAJIXJJEV-UHFFFAOYSA-N
XLogP1.12
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(2-methyl-4-nitroimidazol-1-yl)-1-(3-methylpiperazin-1-yl)propan-1-one
CID 119577121
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-one
CID 119649287
1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-one
CID 119644990
1-[3-(2-methyl-4-nitroimidazol-1-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 119356355
N-[2-(cycloheptylamino)ethyl]-3-(2-methyl-4-nitroimidazol-1-yl)propanamide;hydrochloride
CID 119619615
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[3-(methylamino)piperidin-1-yl]propan-1-one
CID 119493827
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(2-methyl-4-nitroimidazol-1-yl)ethanone
CID 119649810
2-(2-methyl-4-nitroimidazol-1-yl)-1-[(3R)-3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]ethanone
CID 52808574
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2-methyl-4-nitroimidazol-1-yl)ethanone;hydrochloride
CID 119636443
N-cyclohexyl-2-(2-methyl-4-nitroimidazol-1-yl)acetamide
CID 47458927
5,6-dimethyl-3-[3-[3-(methylamino)piperidin-1-yl]-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one;hydrochloride
CID 119490382
N-(1-amino-2-cyclopropylpropan-2-yl)-3-(2-methyl-4-nitroimidazol-1-yl)propanamide
CID 119572968

Frequently Asked Questions

What is the IUPAC name of 1-[3-(methylamino)piperidin-1-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-one;hydrochloride?
The IUPAC name of 1-[3-(methylamino)piperidin-1-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-one;hydrochloride (CID 119488681) is 1-[3-(methylamino)piperidin-1-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-one;hydrochloride.
What is the SMILES notation for 1-[3-(methylamino)piperidin-1-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-one;hydrochloride?
The canonical SMILES for 1-[3-(methylamino)piperidin-1-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-one;hydrochloride is CNC1CCCN(C(=O)CCn2cc([N+](=O)[O-])nc2C)C1.Cl.
What is the InChIKey of 1-[3-(methylamino)piperidin-1-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-one;hydrochloride?
The InChIKey is BOSFLXAJIXJJEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O3.ClH/c1-10-15-12(18(20)21)9-16(10)7-5-13(19)17-6-3-4-11(8-17)14-2;/h9,11,14H,3-8H2,1-2H3;1H.
What are the key properties of 1-[3-(methylamino)piperidin-1-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-one;hydrochloride?
1-[3-(methylamino)piperidin-1-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-one;hydrochloride has a molecular weight of 331.80 g/mol, XLogP of 1.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(methylamino)piperidin-1-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-one;hydrochloride is sourced from PubChem (CID 119488681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).