2-[[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]methylideneamino]guanidine

C20H24N6O3 — CID 168591757

IUPAC2-[[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]methylideneamino]guanidine
SMILESCOc1ccccc1C1CCN(c2ccc(C=NN=C(N)N)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H24N6O3/c1-29-19-5-3-2-4-16(19)15-8-10-25(11-9-15)17-7-6-14(12-18(17)26(27)28)13-23-24-20(21)22/h2-7,12-13,15H,8-11H2,1H3,(H4,21,22,24)
InChIKeyCCTRAZHPXZKUNP-UHFFFAOYSA-N
MW396.45 g/mol
LogP2.59
Rot. Bonds6

About 2-[[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]methylideneamino]guanidine

2-[[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]methylideneamino]guanidine (PubChem CID 168591757) has the molecular formula C20H24N6O3 and a molecular weight of 396.45 g/mol. Its IUPAC name is 2-[[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]methylideneamino]guanidine.

Molecular Properties

Compound Name2-[[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]methylideneamino]guanidine
PubChem CID168591757
Molecular FormulaC20H24N6O3
Molecular Weight396.45 g/mol
Exact Mass396.19
IUPAC Name2-[[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]methylideneamino]guanidine
SMILESCOc1ccccc1C1CCN(c2ccc(C=NN=C(N)N)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H24N6O3/c1-29-19-5-3-2-4-16(19)15-8-10-25(11-9-15)17-7-6-14(12-18(17)26(27)28)13-23-24-20(21)22/h2-7,12-13,15H,8-11H2,1H3,(H4,21,22,24)
InChIKeyCCTRAZHPXZKUNP-UHFFFAOYSA-N
XLogP2.59
TPSA132.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 52.59
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-amino-3-[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]propan-1-ol
CID 170875036
2-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]guanidine;hydrochloride
CID 118705656
(E)-3-[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 6081278
3-(2-methoxyphenyl)-1-(4-methyl-2-nitrophenyl)pyrrolidine
CID 133340622
3-[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]-N,N-dimethylpropan-1-amine
CID 170865873
1-[[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]methyl]-2-phenylhydrazine
CID 169386634
5-[[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91535849
2-[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]-1H-benzimidazole
CID 168555318
3-amino-3-[2-[4-(2-methoxyphenyl)piperidin-1-yl]-5-nitrophenyl]propanoic acid
CID 170872760
2-[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]-3H-quinazolin-4-one
CID 168552811
[3-[3-(2-methoxyphenyl)pyrrolidin-1-yl]-4-nitrophenyl]methanol
CID 133437902
1-[(E)-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methylideneamino]-2-nitroguanidine
CID 135446686

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]methylideneamino]guanidine?
The IUPAC name of 2-[[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]methylideneamino]guanidine (CID 168591757) is 2-[[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]methylideneamino]guanidine.
What is the SMILES notation for 2-[[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]methylideneamino]guanidine?
The canonical SMILES for 2-[[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]methylideneamino]guanidine is COc1ccccc1C1CCN(c2ccc(C=NN=C(N)N)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 2-[[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]methylideneamino]guanidine?
The InChIKey is CCTRAZHPXZKUNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O3/c1-29-19-5-3-2-4-16(19)15-8-10-25(11-9-15)17-7-6-14(12-18(17)26(27)28)13-23-24-20(21)22/h2-7,12-13,15H,8-11H2,1H3,(H4,21,22,24).
What are the key properties of 2-[[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]methylideneamino]guanidine?
2-[[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]methylideneamino]guanidine has a molecular weight of 396.45 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]methylideneamino]guanidine is sourced from PubChem (CID 168591757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).