N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-methyl-5-nitroimidazol-4-amine

C16H20FN5O3 — CID 18095397

IUPACN-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-methyl-5-nitroimidazol-4-amine
SMILESCn1cnc([N+](=O)[O-])c1NCC(c1ccc(F)cc1)N1CCOCC1
InChIInChI=1S/C16H20FN5O3/c1-20-11-19-16(22(23)24)15(20)18-10-14(21-6-8-25-9-7-21)12-2-4-13(17)5-3-12/h2-5,11,14,18H,6-10H2,1H3
InChIKeyBNZWAMTTYSNXKY-UHFFFAOYSA-N
MW349.37 g/mol
LogP1.95
Rot. Bonds6

About N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-methyl-5-nitroimidazol-4-amine

N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-methyl-5-nitroimidazol-4-amine (PubChem CID 18095397) has the molecular formula C16H20FN5O3 and a molecular weight of 349.37 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-methyl-5-nitroimidazol-4-amine.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-methyl-5-nitroimidazol-4-amine
PubChem CID18095397
Molecular FormulaC16H20FN5O3
Molecular Weight349.37 g/mol
Exact Mass349.16
IUPAC NameN-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-methyl-5-nitroimidazol-4-amine
SMILESCn1cnc([N+](=O)[O-])c1NCC(c1ccc(F)cc1)N1CCOCC1
InChIInChI=1S/C16H20FN5O3/c1-20-11-19-16(22(23)24)15(20)18-10-14(21-6-8-25-9-7-21)12-2-4-13(17)5-3-12/h2-5,11,14,18H,6-10H2,1H3
InChIKeyBNZWAMTTYSNXKY-UHFFFAOYSA-N
XLogP1.95
TPSA85.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.37
LogP ≤ 51.95
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 N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-methyl-5-nitroimidazol-4-amine?
The IUPAC name of N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-methyl-5-nitroimidazol-4-amine (CID 18095397) is N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-methyl-5-nitroimidazol-4-amine.
What is the SMILES notation for N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-methyl-5-nitroimidazol-4-amine?
The canonical SMILES for N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-methyl-5-nitroimidazol-4-amine is Cn1cnc([N+](=O)[O-])c1NCC(c1ccc(F)cc1)N1CCOCC1.
What is the InChIKey of N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-methyl-5-nitroimidazol-4-amine?
The InChIKey is BNZWAMTTYSNXKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN5O3/c1-20-11-19-16(22(23)24)15(20)18-10-14(21-6-8-25-9-7-21)12-2-4-13(17)5-3-12/h2-5,11,14,18H,6-10H2,1H3.
What are the key properties of N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-methyl-5-nitroimidazol-4-amine?
N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-methyl-5-nitroimidazol-4-amine has a molecular weight of 349.37 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-methyl-5-nitroimidazol-4-amine is sourced from PubChem (CID 18095397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).