3-methyl-N-[(2S)-4-methyl-2-morpholin-4-ylpentyl]-5-nitroimidazol-4-amine

C14H25N5O3 — CID 25406894

IUPAC3-methyl-N-[(2S)-4-methyl-2-morpholin-4-ylpentyl]-5-nitroimidazol-4-amine
SMILESCC(C)C[C@@H](CNc1c([N+](=O)[O-])ncn1C)N1CCOCC1
InChIInChI=1S/C14H25N5O3/c1-11(2)8-12(18-4-6-22-7-5-18)9-15-13-14(19(20)21)16-10-17(13)3/h10-12,15H,4-9H2,1-3H3/t12-/m0/s1
InChIKeyGPAPQMKANBAIJU-LBPRGKRZSA-N
MW311.39 g/mol
LogP1.49
Rot. Bonds7

About 3-methyl-N-[(2S)-4-methyl-2-morpholin-4-ylpentyl]-5-nitroimidazol-4-amine

3-methyl-N-[(2S)-4-methyl-2-morpholin-4-ylpentyl]-5-nitroimidazol-4-amine (PubChem CID 25406894) has the molecular formula C14H25N5O3 and a molecular weight of 311.39 g/mol. Its IUPAC name is 3-methyl-N-[(2S)-4-methyl-2-morpholin-4-ylpentyl]-5-nitroimidazol-4-amine.

Molecular Properties

Compound Name3-methyl-N-[(2S)-4-methyl-2-morpholin-4-ylpentyl]-5-nitroimidazol-4-amine
PubChem CID25406894
Molecular FormulaC14H25N5O3
Molecular Weight311.39 g/mol
Exact Mass311.20
IUPAC Name3-methyl-N-[(2S)-4-methyl-2-morpholin-4-ylpentyl]-5-nitroimidazol-4-amine
SMILESCC(C)C[C@@H](CNc1c([N+](=O)[O-])ncn1C)N1CCOCC1
InChIInChI=1S/C14H25N5O3/c1-11(2)8-12(18-4-6-22-7-5-18)9-15-13-14(19(20)21)16-10-17(13)3/h10-12,15H,4-9H2,1-3H3/t12-/m0/s1
InChIKeyGPAPQMKANBAIJU-LBPRGKRZSA-N
XLogP1.49
TPSA85.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(2S)-4-methyl-2-morpholin-4-ylpentyl]-5-nitroimidazol-4-amine?
The IUPAC name of 3-methyl-N-[(2S)-4-methyl-2-morpholin-4-ylpentyl]-5-nitroimidazol-4-amine (CID 25406894) is 3-methyl-N-[(2S)-4-methyl-2-morpholin-4-ylpentyl]-5-nitroimidazol-4-amine.
What is the SMILES notation for 3-methyl-N-[(2S)-4-methyl-2-morpholin-4-ylpentyl]-5-nitroimidazol-4-amine?
The canonical SMILES for 3-methyl-N-[(2S)-4-methyl-2-morpholin-4-ylpentyl]-5-nitroimidazol-4-amine is CC(C)C[C@@H](CNc1c([N+](=O)[O-])ncn1C)N1CCOCC1.
What is the InChIKey of 3-methyl-N-[(2S)-4-methyl-2-morpholin-4-ylpentyl]-5-nitroimidazol-4-amine?
The InChIKey is GPAPQMKANBAIJU-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H25N5O3/c1-11(2)8-12(18-4-6-22-7-5-18)9-15-13-14(19(20)21)16-10-17(13)3/h10-12,15H,4-9H2,1-3H3/t12-/m0/s1.
What are the key properties of 3-methyl-N-[(2S)-4-methyl-2-morpholin-4-ylpentyl]-5-nitroimidazol-4-amine?
3-methyl-N-[(2S)-4-methyl-2-morpholin-4-ylpentyl]-5-nitroimidazol-4-amine has a molecular weight of 311.39 g/mol, XLogP of 1.49, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(2S)-4-methyl-2-morpholin-4-ylpentyl]-5-nitroimidazol-4-amine is sourced from PubChem (CID 25406894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).