N-[[4-(diethylamino)phenyl]methylideneamino]-5-nitro-1H-imidazole-4-carboxamide

C15H18N6O3 — CID 135444005

IUPACN-[[4-(diethylamino)phenyl]methylideneamino]-5-nitro-1H-imidazole-4-carboxamide
SMILESCCN(CC)c1ccc(C=NNC(=O)c2nc[nH]c2[N+](=O)[O-])cc1
InChIInChI=1S/C15H18N6O3/c1-3-20(4-2)12-7-5-11(6-8-12)9-18-19-15(22)13-14(21(23)24)17-10-16-13/h5-10H,3-4H2,1-2H3,(H,16,17)(H,19,22)
InChIKeyXYPMSGYJGZEJPC-UHFFFAOYSA-N
MW330.35 g/mol
LogP1.93
Rot. Bonds7

About N-[[4-(diethylamino)phenyl]methylideneamino]-5-nitro-1H-imidazole-4-carboxamide

N-[[4-(diethylamino)phenyl]methylideneamino]-5-nitro-1H-imidazole-4-carboxamide (PubChem CID 135444005) has the molecular formula C15H18N6O3 and a molecular weight of 330.35 g/mol. Its IUPAC name is N-[[4-(diethylamino)phenyl]methylideneamino]-5-nitro-1H-imidazole-4-carboxamide.

Molecular Properties

Compound NameN-[[4-(diethylamino)phenyl]methylideneamino]-5-nitro-1H-imidazole-4-carboxamide
PubChem CID135444005
Molecular FormulaC15H18N6O3
Molecular Weight330.35 g/mol
Exact Mass330.14
IUPAC NameN-[[4-(diethylamino)phenyl]methylideneamino]-5-nitro-1H-imidazole-4-carboxamide
SMILESCCN(CC)c1ccc(C=NNC(=O)c2nc[nH]c2[N+](=O)[O-])cc1
InChIInChI=1S/C15H18N6O3/c1-3-20(4-2)12-7-5-11(6-8-12)9-18-19-15(22)13-14(21(23)24)17-10-16-13/h5-10H,3-4H2,1-2H3,(H,16,17)(H,19,22)
InChIKeyXYPMSGYJGZEJPC-UHFFFAOYSA-N
XLogP1.93
TPSA116.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

5-nitro-N-[(4-nitrophenyl)methylideneamino]-1H-imidazole-4-carboxamide
CID 135539369
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-5-nitro-1H-imidazole-4-carboxamide
CID 135637254
N-[(E)-3-methylbut-2-enylideneamino]-5-nitro-1H-imidazole-4-carboxamide
CID 135714042
1,3-bis[(E)-[4-(diethylamino)phenyl]methylideneamino]urea
CID 5335044
N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 7912856
N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-4-hydroxybenzamide
CID 5410903
4-N-[(E)-[4-(diethylamino)phenyl]methylideneamino]benzene-1,4-dicarboxamide
CID 164880526
4-bromo-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]benzamide
CID 5373596
4-chloro-N-[[4-(diethylamino)phenyl]methylideneamino]benzamide
CID 872196
N-[(E)-[4-[benzyl(ethyl)amino]phenyl]methylideneamino]-4-nitrobenzamide
CID 110506592
N-[1-(4-fluorophenyl)ethylideneamino]-5-nitro-1H-imidazole-4-carboxamide
CID 135539371
[2-[(2E)-2-[[4-(diethylamino)phenyl]methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium chloride
CID 54599008

Frequently Asked Questions

What is the IUPAC name of N-[[4-(diethylamino)phenyl]methylideneamino]-5-nitro-1H-imidazole-4-carboxamide?
The IUPAC name of N-[[4-(diethylamino)phenyl]methylideneamino]-5-nitro-1H-imidazole-4-carboxamide (CID 135444005) is N-[[4-(diethylamino)phenyl]methylideneamino]-5-nitro-1H-imidazole-4-carboxamide.
What is the SMILES notation for N-[[4-(diethylamino)phenyl]methylideneamino]-5-nitro-1H-imidazole-4-carboxamide?
The canonical SMILES for N-[[4-(diethylamino)phenyl]methylideneamino]-5-nitro-1H-imidazole-4-carboxamide is CCN(CC)c1ccc(C=NNC(=O)c2nc[nH]c2[N+](=O)[O-])cc1.
What is the InChIKey of N-[[4-(diethylamino)phenyl]methylideneamino]-5-nitro-1H-imidazole-4-carboxamide?
The InChIKey is XYPMSGYJGZEJPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N6O3/c1-3-20(4-2)12-7-5-11(6-8-12)9-18-19-15(22)13-14(21(23)24)17-10-16-13/h5-10H,3-4H2,1-2H3,(H,16,17)(H,19,22).
What are the key properties of N-[[4-(diethylamino)phenyl]methylideneamino]-5-nitro-1H-imidazole-4-carboxamide?
N-[[4-(diethylamino)phenyl]methylideneamino]-5-nitro-1H-imidazole-4-carboxamide has a molecular weight of 330.35 g/mol, XLogP of 1.93, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(diethylamino)phenyl]methylideneamino]-5-nitro-1H-imidazole-4-carboxamide is sourced from PubChem (CID 135444005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).