1-[(E)-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methylideneamino]-2-nitroguanidine

C14H19N7O4 — CID 135446686

IUPAC1-[(E)-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methylideneamino]-2-nitroguanidine
SMILESCC1CCN(c2ccc(/C=N/N/C(N)=N\[N+](=O)[O-])cc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H19N7O4/c1-10-4-6-19(7-5-10)12-3-2-11(8-13(12)20(22)23)9-16-17-14(15)18-21(24)25/h2-3,8-10H,4-7H2,1H3,(H3,15,17,18)/b16-9+
InChIKeyDSUGSCOWODYUSZ-CXUHLZMHSA-N
MW349.35 g/mol
LogP1.26
Rot. Bonds5

About 1-[(E)-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methylideneamino]-2-nitroguanidine

1-[(E)-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methylideneamino]-2-nitroguanidine (PubChem CID 135446686) has the molecular formula C14H19N7O4 and a molecular weight of 349.35 g/mol. Its IUPAC name is 1-[(E)-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methylideneamino]-2-nitroguanidine.

Molecular Properties

Compound Name1-[(E)-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methylideneamino]-2-nitroguanidine
PubChem CID135446686
Molecular FormulaC14H19N7O4
Molecular Weight349.35 g/mol
Exact Mass349.15
IUPAC Name1-[(E)-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methylideneamino]-2-nitroguanidine
SMILESCC1CCN(c2ccc(/C=N/N/C(N)=N\[N+](=O)[O-])cc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H19N7O4/c1-10-4-6-19(7-5-10)12-3-2-11(8-13(12)20(22)23)9-16-17-14(15)18-21(24)25/h2-3,8-10H,4-7H2,1H3,(H3,15,17,18)/b16-9+
InChIKeyDSUGSCOWODYUSZ-CXUHLZMHSA-N
XLogP1.26
TPSA152.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-ethyl-3-N-[[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methylideneamino]-1,2,4-triazole-3,4-diamine;dihydrochloride
CID 171137505
N-[(3-nitro-4-pyrrolidin-1-ylphenyl)methylideneamino]pyridine-3-carboxamide
CID 4836900
2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(Z)-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methylideneamino]acetamide
CID 6246804
N-[(Z)-(3-nitro-4-pyrrolidin-1-ylphenyl)methylideneamino]pyridine-2-carboxamide
CID 5347393
N-methyl-4-(4-methylpiperidin-1-yl)-3-nitrobenzenesulfonamide
CID 9283312
2-hydroxy-N-[(Z)-(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]-2,2-diphenylacetamide
CID 126027173
N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 17274373
4-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine
CID 26597740
1-(4-azido-2-nitrophenyl)-4-methylpiperidine
CID 169325227
4-(4-methylazepan-1-yl)-3-nitrobenzoic acid
CID 63624097
2-[[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]methylideneamino]guanidine
CID 168591757
N-[(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]furan-2-carboxamide
CID 3793255

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methylideneamino]-2-nitroguanidine?
The IUPAC name of 1-[(E)-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methylideneamino]-2-nitroguanidine (CID 135446686) is 1-[(E)-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methylideneamino]-2-nitroguanidine.
What is the SMILES notation for 1-[(E)-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methylideneamino]-2-nitroguanidine?
The canonical SMILES for 1-[(E)-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methylideneamino]-2-nitroguanidine is CC1CCN(c2ccc(/C=N/N/C(N)=N\[N+](=O)[O-])cc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[(E)-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methylideneamino]-2-nitroguanidine?
The InChIKey is DSUGSCOWODYUSZ-CXUHLZMHSA-N. The full InChI is InChI=1S/C14H19N7O4/c1-10-4-6-19(7-5-10)12-3-2-11(8-13(12)20(22)23)9-16-17-14(15)18-21(24)25/h2-3,8-10H,4-7H2,1H3,(H3,15,17,18)/b16-9+.
What are the key properties of 1-[(E)-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methylideneamino]-2-nitroguanidine?
1-[(E)-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methylideneamino]-2-nitroguanidine has a molecular weight of 349.35 g/mol, XLogP of 1.26, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methylideneamino]-2-nitroguanidine is sourced from PubChem (CID 135446686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).