4-methyl-1-[(3-nitro-4-piperidin-1-ylphenyl)methylideneamino]imidazol-2-amine

C16H20N6O2 — CID 168630983

IUPAC4-methyl-1-[(3-nitro-4-piperidin-1-ylphenyl)methylideneamino]imidazol-2-amine
SMILESCc1cn(N=Cc2ccc(N3CCCCC3)c([N+](=O)[O-])c2)c(N)n1
InChIInChI=1S/C16H20N6O2/c1-12-11-21(16(17)19-12)18-10-13-5-6-14(15(9-13)22(23)24)20-7-3-2-4-8-20/h5-6,9-11H,2-4,7-8H2,1H3,(H2,17,19)
InChIKeyFBARIKZIOLJEMB-UHFFFAOYSA-N
MW328.38 g/mol
LogP2.55
Rot. Bonds4

About 4-methyl-1-[(3-nitro-4-piperidin-1-ylphenyl)methylideneamino]imidazol-2-amine

4-methyl-1-[(3-nitro-4-piperidin-1-ylphenyl)methylideneamino]imidazol-2-amine (PubChem CID 168630983) has the molecular formula C16H20N6O2 and a molecular weight of 328.38 g/mol. Its IUPAC name is 4-methyl-1-[(3-nitro-4-piperidin-1-ylphenyl)methylideneamino]imidazol-2-amine.

Molecular Properties

Compound Name4-methyl-1-[(3-nitro-4-piperidin-1-ylphenyl)methylideneamino]imidazol-2-amine
PubChem CID168630983
Molecular FormulaC16H20N6O2
Molecular Weight328.38 g/mol
Exact Mass328.16
IUPAC Name4-methyl-1-[(3-nitro-4-piperidin-1-ylphenyl)methylideneamino]imidazol-2-amine
SMILESCc1cn(N=Cc2ccc(N3CCCCC3)c([N+](=O)[O-])c2)c(N)n1
InChIInChI=1S/C16H20N6O2/c1-12-11-21(16(17)19-12)18-10-13-5-6-14(15(9-13)22(23)24)20-7-3-2-4-8-20/h5-6,9-11H,2-4,7-8H2,1H3,(H2,17,19)
InChIKeyFBARIKZIOLJEMB-UHFFFAOYSA-N
XLogP2.55
TPSA102.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]-4-methylimidazol-2-amine
CID 168629407
N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-(3-nitro-4-piperidin-1-ylphenyl)methanimine
CID 3618069
4-methyl-1-[[4-[(3-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]imidazol-2-amine
CID 168631151
1-[(3-bromo-4-methylphenyl)methylideneamino]-4-methylimidazol-2-amine
CID 168628600
1-[(2-bromo-5-fluoro-4-nitrophenyl)methylideneamino]-4-methylimidazol-2-amine
CID 168631357
ethyl (E)-3-(3-nitro-4-pyrrolidin-1-ylphenyl)prop-2-enoate
CID 132557380
(Z)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(3-nitro-4-pyrrolidin-1-ylphenyl)methanimine
CID 94849783
1-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]-4-methylimidazol-2-amine
CID 168629406
4-methyl-1-[[2-(2-nitrophenoxy)phenyl]methylideneamino]imidazol-2-amine
CID 168629881
(E)-3-(3-nitro-4-pyrrolidin-1-ylphenyl)prop-2-enamide
CID 170876700
1-[(2-cyclohexylsulfanyl-5-nitrophenyl)methylideneamino]-4-methylimidazol-2-amine
CID 168631004
1-[(4-chloro-3-methoxyphenyl)methylideneamino]-4-methylimidazol-2-amine
CID 168628669

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[(3-nitro-4-piperidin-1-ylphenyl)methylideneamino]imidazol-2-amine?
The IUPAC name of 4-methyl-1-[(3-nitro-4-piperidin-1-ylphenyl)methylideneamino]imidazol-2-amine (CID 168630983) is 4-methyl-1-[(3-nitro-4-piperidin-1-ylphenyl)methylideneamino]imidazol-2-amine.
What is the SMILES notation for 4-methyl-1-[(3-nitro-4-piperidin-1-ylphenyl)methylideneamino]imidazol-2-amine?
The canonical SMILES for 4-methyl-1-[(3-nitro-4-piperidin-1-ylphenyl)methylideneamino]imidazol-2-amine is Cc1cn(N=Cc2ccc(N3CCCCC3)c([N+](=O)[O-])c2)c(N)n1.
What is the InChIKey of 4-methyl-1-[(3-nitro-4-piperidin-1-ylphenyl)methylideneamino]imidazol-2-amine?
The InChIKey is FBARIKZIOLJEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O2/c1-12-11-21(16(17)19-12)18-10-13-5-6-14(15(9-13)22(23)24)20-7-3-2-4-8-20/h5-6,9-11H,2-4,7-8H2,1H3,(H2,17,19).
What are the key properties of 4-methyl-1-[(3-nitro-4-piperidin-1-ylphenyl)methylideneamino]imidazol-2-amine?
4-methyl-1-[(3-nitro-4-piperidin-1-ylphenyl)methylideneamino]imidazol-2-amine has a molecular weight of 328.38 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[(3-nitro-4-piperidin-1-ylphenyl)methylideneamino]imidazol-2-amine is sourced from PubChem (CID 168630983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).