1-[[2,4-bis(4-methylpiperidin-1-yl)-5-nitrophenyl]methylideneamino]tetrazol-5-amine

C20H29N9O2 — CID 2855455

IUPAC1-[[2,4-bis(4-methylpiperidin-1-yl)-5-nitrophenyl]methylideneamino]tetrazol-5-amine
SMILESCC1CCN(c2cc(N3CCC(C)CC3)c([N+](=O)[O-])cc2C=Nn2nnnc2N)CC1
InChIInChI=1S/C20H29N9O2/c1-14-3-7-26(8-4-14)17-12-18(27-9-5-15(2)6-10-27)19(29(30)31)11-16(17)13-22-28-20(21)23-24-25-28/h11-15H,3-10H2,1-2H3,(H2,21,23,25)
InChIKeyNIECHPQJVNLILB-UHFFFAOYSA-N
MW427.51 g/mol
LogP2.52
Rot. Bonds5

About 1-[[2,4-bis(4-methylpiperidin-1-yl)-5-nitrophenyl]methylideneamino]tetrazol-5-amine

1-[[2,4-bis(4-methylpiperidin-1-yl)-5-nitrophenyl]methylideneamino]tetrazol-5-amine (PubChem CID 2855455) has the molecular formula C20H29N9O2 and a molecular weight of 427.51 g/mol. Its IUPAC name is 1-[[2,4-bis(4-methylpiperidin-1-yl)-5-nitrophenyl]methylideneamino]tetrazol-5-amine.

Molecular Properties

Compound Name1-[[2,4-bis(4-methylpiperidin-1-yl)-5-nitrophenyl]methylideneamino]tetrazol-5-amine
PubChem CID2855455
Molecular FormulaC20H29N9O2
Molecular Weight427.51 g/mol
Exact Mass427.24
IUPAC Name1-[[2,4-bis(4-methylpiperidin-1-yl)-5-nitrophenyl]methylideneamino]tetrazol-5-amine
SMILESCC1CCN(c2cc(N3CCC(C)CC3)c([N+](=O)[O-])cc2C=Nn2nnnc2N)CC1
InChIInChI=1S/C20H29N9O2/c1-14-3-7-26(8-4-14)17-12-18(27-9-5-15(2)6-10-27)19(29(30)31)11-16(17)13-22-28-20(21)23-24-25-28/h11-15H,3-10H2,1-2H3,(H2,21,23,25)
InChIKeyNIECHPQJVNLILB-UHFFFAOYSA-N
XLogP2.52
TPSA131.60 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

3-N-[[2,4-bis(4-methylpiperidin-1-yl)-5-nitrophenyl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride
CID 11948770
1-[2-fluoro-5-(4-methylpiperidin-1-yl)-4-nitrophenyl]-4-methylpiperazine
CID 58638493
5-[[2,4-bis(4-methylpiperidin-1-yl)-5-nitrophenyl]methylidene]-2-imino-1,3-thiazolidin-4-one
CID 171129785
1-[(E)-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methylideneamino]-2-nitroguanidine
CID 135446686
2-fluoro-5-(4-methylpiperidin-1-yl)-4-nitrobenzoic acid
CID 104699506
5-ethyl-3-N-[[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methylideneamino]-1,2,4-triazole-3,4-diamine;dihydrochloride
CID 171137505
ethyl 2-methoxy-4-(4-methylpiperidin-1-yl)-5-nitrobenzoate
CID 50879139
4-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine
CID 26597740
1-(4-azido-2-nitrophenyl)-4-methylpiperidine
CID 169325227
N-methyl-4-(4-methylpiperidin-1-yl)-3-nitrobenzenesulfonamide
CID 9283312
4-(4-methylazepan-1-yl)-3-nitrobenzoic acid
CID 63624097
2-fluoro-4-(4-hydroxypiperidin-1-yl)-5-nitrobenzaldehyde
CID 118226374

Frequently Asked Questions

What is the IUPAC name of 1-[[2,4-bis(4-methylpiperidin-1-yl)-5-nitrophenyl]methylideneamino]tetrazol-5-amine?
The IUPAC name of 1-[[2,4-bis(4-methylpiperidin-1-yl)-5-nitrophenyl]methylideneamino]tetrazol-5-amine (CID 2855455) is 1-[[2,4-bis(4-methylpiperidin-1-yl)-5-nitrophenyl]methylideneamino]tetrazol-5-amine.
What is the SMILES notation for 1-[[2,4-bis(4-methylpiperidin-1-yl)-5-nitrophenyl]methylideneamino]tetrazol-5-amine?
The canonical SMILES for 1-[[2,4-bis(4-methylpiperidin-1-yl)-5-nitrophenyl]methylideneamino]tetrazol-5-amine is CC1CCN(c2cc(N3CCC(C)CC3)c([N+](=O)[O-])cc2C=Nn2nnnc2N)CC1.
What is the InChIKey of 1-[[2,4-bis(4-methylpiperidin-1-yl)-5-nitrophenyl]methylideneamino]tetrazol-5-amine?
The InChIKey is NIECHPQJVNLILB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N9O2/c1-14-3-7-26(8-4-14)17-12-18(27-9-5-15(2)6-10-27)19(29(30)31)11-16(17)13-22-28-20(21)23-24-25-28/h11-15H,3-10H2,1-2H3,(H2,21,23,25).
What are the key properties of 1-[[2,4-bis(4-methylpiperidin-1-yl)-5-nitrophenyl]methylideneamino]tetrazol-5-amine?
1-[[2,4-bis(4-methylpiperidin-1-yl)-5-nitrophenyl]methylideneamino]tetrazol-5-amine has a molecular weight of 427.51 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2,4-bis(4-methylpiperidin-1-yl)-5-nitrophenyl]methylideneamino]tetrazol-5-amine is sourced from PubChem (CID 2855455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).