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

C20H29N9O2 — CID 126341420

IUPACN-[(Z)-[2,4-bis[(2R)-2-methylpiperidin-1-yl]-5-nitrophenyl]methylideneamino]-2H-tetrazol-5-amine
SMILESC[C@@H]1CCCCN1c1cc(N2CCCC[C@H]2C)c([N+](=O)[O-])cc1/C=N\Nc1nn[nH]n1
InChIInChI=1S/C20H29N9O2/c1-14-7-3-5-9-27(14)17-12-18(28-10-6-4-8-15(28)2)19(29(30)31)11-16(17)13-21-22-20-23-25-26-24-20/h11-15H,3-10H2,1-2H3,(H2,22,23,24,25,26)/b21-13-/t14-,15-/m1/s1
InChIKeyLBYWWIAYPJLGJE-DVVSODDZSA-N
MW427.51 g/mol
LogP3.31
Rot. Bonds6

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

N-[(Z)-[2,4-bis[(2R)-2-methylpiperidin-1-yl]-5-nitrophenyl]methylideneamino]-2H-tetrazol-5-amine (PubChem CID 126341420) has the molecular formula C20H29N9O2 and a molecular weight of 427.51 g/mol. Its IUPAC name is N-[(Z)-[2,4-bis[(2R)-2-methylpiperidin-1-yl]-5-nitrophenyl]methylideneamino]-2H-tetrazol-5-amine.

Molecular Properties

Compound NameN-[(Z)-[2,4-bis[(2R)-2-methylpiperidin-1-yl]-5-nitrophenyl]methylideneamino]-2H-tetrazol-5-amine
PubChem CID126341420
Molecular FormulaC20H29N9O2
Molecular Weight427.51 g/mol
Exact Mass427.24
IUPAC NameN-[(Z)-[2,4-bis[(2R)-2-methylpiperidin-1-yl]-5-nitrophenyl]methylideneamino]-2H-tetrazol-5-amine
SMILESC[C@@H]1CCCCN1c1cc(N2CCCC[C@H]2C)c([N+](=O)[O-])cc1/C=N\Nc1nn[nH]n1
InChIInChI=1S/C20H29N9O2/c1-14-7-3-5-9-27(14)17-12-18(28-10-6-4-8-15(28)2)19(29(30)31)11-16(17)13-21-22-20-23-25-26-24-20/h11-15H,3-10H2,1-2H3,(H2,22,23,24,25,26)/b21-13-/t14-,15-/m1/s1
InChIKeyLBYWWIAYPJLGJE-DVVSODDZSA-N
XLogP3.31
TPSA128.47 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[2,4-bis[(2R)-2-methylpiperidin-1-yl]-5-nitrophenyl]methylideneamino]-2H-tetrazol-5-amine?
The IUPAC name of N-[(Z)-[2,4-bis[(2R)-2-methylpiperidin-1-yl]-5-nitrophenyl]methylideneamino]-2H-tetrazol-5-amine (CID 126341420) is N-[(Z)-[2,4-bis[(2R)-2-methylpiperidin-1-yl]-5-nitrophenyl]methylideneamino]-2H-tetrazol-5-amine.
What is the SMILES notation for N-[(Z)-[2,4-bis[(2R)-2-methylpiperidin-1-yl]-5-nitrophenyl]methylideneamino]-2H-tetrazol-5-amine?
The canonical SMILES for N-[(Z)-[2,4-bis[(2R)-2-methylpiperidin-1-yl]-5-nitrophenyl]methylideneamino]-2H-tetrazol-5-amine is C[C@@H]1CCCCN1c1cc(N2CCCC[C@H]2C)c([N+](=O)[O-])cc1/C=N\Nc1nn[nH]n1.
What is the InChIKey of N-[(Z)-[2,4-bis[(2R)-2-methylpiperidin-1-yl]-5-nitrophenyl]methylideneamino]-2H-tetrazol-5-amine?
The InChIKey is LBYWWIAYPJLGJE-DVVSODDZSA-N. The full InChI is InChI=1S/C20H29N9O2/c1-14-7-3-5-9-27(14)17-12-18(28-10-6-4-8-15(28)2)19(29(30)31)11-16(17)13-21-22-20-23-25-26-24-20/h11-15H,3-10H2,1-2H3,(H2,22,23,24,25,26)/b21-13-/t14-,15-/m1/s1.
What are the key properties of N-[(Z)-[2,4-bis[(2R)-2-methylpiperidin-1-yl]-5-nitrophenyl]methylideneamino]-2H-tetrazol-5-amine?
N-[(Z)-[2,4-bis[(2R)-2-methylpiperidin-1-yl]-5-nitrophenyl]methylideneamino]-2H-tetrazol-5-amine has a molecular weight of 427.51 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[2,4-bis[(2R)-2-methylpiperidin-1-yl]-5-nitrophenyl]methylideneamino]-2H-tetrazol-5-amine is sourced from PubChem (CID 126341420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).