1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-one

C15H25N5O3 — CID 119644990

IUPAC1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-one
SMILESCCNCC1CCN(C(=O)CCn2cc([N+](=O)[O-])nc2C)CC1
InChIInChI=1S/C15H25N5O3/c1-3-16-10-13-4-7-18(8-5-13)15(21)6-9-19-11-14(20(22)23)17-12(19)2/h11,13,16H,3-10H2,1-2H3
InChIKeyMZPQNSQYDZIGGP-UHFFFAOYSA-N
MW323.40 g/mol
LogP1.34
Rot. Bonds7

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

1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-one (PubChem CID 119644990) has the molecular formula C15H25N5O3 and a molecular weight of 323.40 g/mol. Its IUPAC name is 1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-one
PubChem CID119644990
Molecular FormulaC15H25N5O3
Molecular Weight323.40 g/mol
Exact Mass323.20
IUPAC Name1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-one
SMILESCCNCC1CCN(C(=O)CCn2cc([N+](=O)[O-])nc2C)CC1
InChIInChI=1S/C15H25N5O3/c1-3-16-10-13-4-7-18(8-5-13)15(21)6-9-19-11-14(20(22)23)17-12(19)2/h11,13,16H,3-10H2,1-2H3
InChIKeyMZPQNSQYDZIGGP-UHFFFAOYSA-N
XLogP1.34
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 51.34
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

1-[3-(methylamino)piperidin-1-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-one;hydrochloride
CID 119488681
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-(4-nitropyrazol-1-yl)propan-1-one;hydrochloride
CID 119646157
3-(2-methyl-4-nitroimidazol-1-yl)-1-(3-methylpiperazin-1-yl)propan-1-one
CID 119577121
1-[3-(2-methyl-4-nitroimidazol-1-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 119356355
1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-one
CID 119631629
ethyl 4-(2-methyl-4-nitroimidazol-1-yl)butanoate
CID 23274579
1-[2-(4-ethylphenyl)piperazin-1-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-one;hydrochloride
CID 120740217
N-[3-[4-(ethylaminomethyl)piperidin-1-yl]-3-oxopropyl]-1,2-dimethylimidazole-4-sulfonamide
CID 119647259
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2-methyl-4-nitroimidazol-1-yl)ethanone;hydrochloride
CID 119636443
N-(2-cyclopentyl-2-hydroxyethyl)-3-(2-methyl-4-nitroimidazol-1-yl)propanamide
CID 111425765
1-butyl-2-methyl-4-nitroimidazole
CID 2801466

Frequently Asked Questions

What is the IUPAC name of 1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-one?
The IUPAC name of 1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-one (CID 119644990) is 1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-one?
The canonical SMILES for 1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-one is CCNCC1CCN(C(=O)CCn2cc([N+](=O)[O-])nc2C)CC1.
What is the InChIKey of 1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-one?
The InChIKey is MZPQNSQYDZIGGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N5O3/c1-3-16-10-13-4-7-18(8-5-13)15(21)6-9-19-11-14(20(22)23)17-12(19)2/h11,13,16H,3-10H2,1-2H3.
What are the key properties of 1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-one?
1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-one has a molecular weight of 323.40 g/mol, XLogP of 1.34, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-one is sourced from PubChem (CID 119644990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).