N-[(2-fluorophenyl)methyl]-2-methyl-N-(2-morpholin-4-ylethyl)-5-nitro-1H-imidazol-4-amine

C17H22FN5O3 — CID 3790008

IUPACN-[(2-fluorophenyl)methyl]-2-methyl-N-(2-morpholin-4-ylethyl)-5-nitro-1H-imidazol-4-amine
SMILESCc1nc(N(CCN2CCOCC2)Cc2ccccc2F)c([N+](=O)[O-])[nH]1
InChIInChI=1S/C17H22FN5O3/c1-13-19-16(17(20-13)23(24)25)22(7-6-21-8-10-26-11-9-21)12-14-4-2-3-5-15(14)18/h2-5H,6-12H2,1H3,(H,19,20)
InChIKeyMNYDVUXFRMBWNK-UHFFFAOYSA-N
MW363.39 g/mol
LogP2.10
Rot. Bonds7

About N-[(2-fluorophenyl)methyl]-2-methyl-N-(2-morpholin-4-ylethyl)-5-nitro-1H-imidazol-4-amine

N-[(2-fluorophenyl)methyl]-2-methyl-N-(2-morpholin-4-ylethyl)-5-nitro-1H-imidazol-4-amine (PubChem CID 3790008) has the molecular formula C17H22FN5O3 and a molecular weight of 363.39 g/mol. Its IUPAC name is N-[(2-fluorophenyl)methyl]-2-methyl-N-(2-morpholin-4-ylethyl)-5-nitro-1H-imidazol-4-amine.

Molecular Properties

Compound NameN-[(2-fluorophenyl)methyl]-2-methyl-N-(2-morpholin-4-ylethyl)-5-nitro-1H-imidazol-4-amine
PubChem CID3790008
Molecular FormulaC17H22FN5O3
Molecular Weight363.39 g/mol
Exact Mass363.17
IUPAC NameN-[(2-fluorophenyl)methyl]-2-methyl-N-(2-morpholin-4-ylethyl)-5-nitro-1H-imidazol-4-amine
SMILESCc1nc(N(CCN2CCOCC2)Cc2ccccc2F)c([N+](=O)[O-])[nH]1
InChIInChI=1S/C17H22FN5O3/c1-13-19-16(17(20-13)23(24)25)22(7-6-21-8-10-26-11-9-21)12-14-4-2-3-5-15(14)18/h2-5H,6-12H2,1H3,(H,19,20)
InChIKeyMNYDVUXFRMBWNK-UHFFFAOYSA-N
XLogP2.10
TPSA87.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 52.10
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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Frequently Asked Questions

What is the IUPAC name of N-[(2-fluorophenyl)methyl]-2-methyl-N-(2-morpholin-4-ylethyl)-5-nitro-1H-imidazol-4-amine?
The IUPAC name of N-[(2-fluorophenyl)methyl]-2-methyl-N-(2-morpholin-4-ylethyl)-5-nitro-1H-imidazol-4-amine (CID 3790008) is N-[(2-fluorophenyl)methyl]-2-methyl-N-(2-morpholin-4-ylethyl)-5-nitro-1H-imidazol-4-amine.
What is the SMILES notation for N-[(2-fluorophenyl)methyl]-2-methyl-N-(2-morpholin-4-ylethyl)-5-nitro-1H-imidazol-4-amine?
The canonical SMILES for N-[(2-fluorophenyl)methyl]-2-methyl-N-(2-morpholin-4-ylethyl)-5-nitro-1H-imidazol-4-amine is Cc1nc(N(CCN2CCOCC2)Cc2ccccc2F)c([N+](=O)[O-])[nH]1.
What is the InChIKey of N-[(2-fluorophenyl)methyl]-2-methyl-N-(2-morpholin-4-ylethyl)-5-nitro-1H-imidazol-4-amine?
The InChIKey is MNYDVUXFRMBWNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN5O3/c1-13-19-16(17(20-13)23(24)25)22(7-6-21-8-10-26-11-9-21)12-14-4-2-3-5-15(14)18/h2-5H,6-12H2,1H3,(H,19,20).
What are the key properties of N-[(2-fluorophenyl)methyl]-2-methyl-N-(2-morpholin-4-ylethyl)-5-nitro-1H-imidazol-4-amine?
N-[(2-fluorophenyl)methyl]-2-methyl-N-(2-morpholin-4-ylethyl)-5-nitro-1H-imidazol-4-amine has a molecular weight of 363.39 g/mol, XLogP of 2.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-fluorophenyl)methyl]-2-methyl-N-(2-morpholin-4-ylethyl)-5-nitro-1H-imidazol-4-amine is sourced from PubChem (CID 3790008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).