3-methyl-N-[(2R)-2-morpholin-4-yl-2-phenylethyl]-5-nitroimidazol-4-amine

C16H21N5O3 — CID 36724460

IUPAC3-methyl-N-[(2R)-2-morpholin-4-yl-2-phenylethyl]-5-nitroimidazol-4-amine
SMILESCn1cnc([N+](=O)[O-])c1NC[C@@H](c1ccccc1)N1CCOCC1
InChIInChI=1S/C16H21N5O3/c1-19-12-18-16(21(22)23)15(19)17-11-14(13-5-3-2-4-6-13)20-7-9-24-10-8-20/h2-6,12,14,17H,7-11H2,1H3/t14-/m0/s1
InChIKeyDXYJTTISJVZHOF-AWEZNQCLSA-N
MW331.38 g/mol
LogP1.81
Rot. Bonds6

About 3-methyl-N-[(2R)-2-morpholin-4-yl-2-phenylethyl]-5-nitroimidazol-4-amine

3-methyl-N-[(2R)-2-morpholin-4-yl-2-phenylethyl]-5-nitroimidazol-4-amine (PubChem CID 36724460) has the molecular formula C16H21N5O3 and a molecular weight of 331.38 g/mol. Its IUPAC name is 3-methyl-N-[(2R)-2-morpholin-4-yl-2-phenylethyl]-5-nitroimidazol-4-amine.

Molecular Properties

Compound Name3-methyl-N-[(2R)-2-morpholin-4-yl-2-phenylethyl]-5-nitroimidazol-4-amine
PubChem CID36724460
Molecular FormulaC16H21N5O3
Molecular Weight331.38 g/mol
Exact Mass331.16
IUPAC Name3-methyl-N-[(2R)-2-morpholin-4-yl-2-phenylethyl]-5-nitroimidazol-4-amine
SMILESCn1cnc([N+](=O)[O-])c1NC[C@@H](c1ccccc1)N1CCOCC1
InChIInChI=1S/C16H21N5O3/c1-19-12-18-16(21(22)23)15(19)17-11-14(13-5-3-2-4-6-13)20-7-9-24-10-8-20/h2-6,12,14,17H,7-11H2,1H3/t14-/m0/s1
InChIKeyDXYJTTISJVZHOF-AWEZNQCLSA-N
XLogP1.81
TPSA85.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 51.81
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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Related Compounds

3-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)-5-nitroimidazol-4-amine
CID 18156199
N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-methyl-5-nitroimidazol-4-amine
CID 18095511
3-methyl-N-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]-5-nitroimidazol-4-amine
CID 42943744
N-(2-cyclopropylpropyl)-3-methyl-5-nitroimidazol-4-amine
CID 115591461
N,2-dimethyl-N'-(3-methyl-5-nitroimidazol-4-yl)propane-1,3-diamine
CID 115303046
N-[2-(azepan-1-yl)ethyl]-3-methyl-5-nitroimidazol-4-amine
CID 32878153
N-[(2R)-2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-3-nitropyridin-2-amine
CID 31882355
N-[2-(2-fluorophenyl)ethyl]-3-methyl-5-nitroimidazol-4-amine
CID 18095737
N-ethyl-2-morpholin-4-yl-2-phenylethanamine;molecular hydrogen
CID 144767437
N-[2-[(3-methyl-5-nitroimidazol-4-yl)amino]ethyl]-2-phenoxyacetamide
CID 36790213
4-[(3-methyl-5-nitroimidazol-4-yl)amino]butanoic acid
CID 15384546
5,6-dimethyl-3-[[(2S)-2-morpholin-4-yl-2-phenylethyl]amino]pyridazine-4-carbonitrile
CID 36724536

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(2R)-2-morpholin-4-yl-2-phenylethyl]-5-nitroimidazol-4-amine?
The IUPAC name of 3-methyl-N-[(2R)-2-morpholin-4-yl-2-phenylethyl]-5-nitroimidazol-4-amine (CID 36724460) is 3-methyl-N-[(2R)-2-morpholin-4-yl-2-phenylethyl]-5-nitroimidazol-4-amine.
What is the SMILES notation for 3-methyl-N-[(2R)-2-morpholin-4-yl-2-phenylethyl]-5-nitroimidazol-4-amine?
The canonical SMILES for 3-methyl-N-[(2R)-2-morpholin-4-yl-2-phenylethyl]-5-nitroimidazol-4-amine is Cn1cnc([N+](=O)[O-])c1NC[C@@H](c1ccccc1)N1CCOCC1.
What is the InChIKey of 3-methyl-N-[(2R)-2-morpholin-4-yl-2-phenylethyl]-5-nitroimidazol-4-amine?
The InChIKey is DXYJTTISJVZHOF-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H21N5O3/c1-19-12-18-16(21(22)23)15(19)17-11-14(13-5-3-2-4-6-13)20-7-9-24-10-8-20/h2-6,12,14,17H,7-11H2,1H3/t14-/m0/s1.
What are the key properties of 3-methyl-N-[(2R)-2-morpholin-4-yl-2-phenylethyl]-5-nitroimidazol-4-amine?
3-methyl-N-[(2R)-2-morpholin-4-yl-2-phenylethyl]-5-nitroimidazol-4-amine has a molecular weight of 331.38 g/mol, XLogP of 1.81, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(2R)-2-morpholin-4-yl-2-phenylethyl]-5-nitroimidazol-4-amine is sourced from PubChem (CID 36724460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).