N-methyl-N-(1-methylpiperidin-4-yl)-2-(6-nitro-1H-indazol-3-yl)-3H-benzimidazol-5-amine

C21H23N7O2 — CID 135820408

IUPACN-methyl-N-(1-methylpiperidin-4-yl)-2-(6-nitro-1H-indazol-3-yl)-3H-benzimidazol-5-amine
SMILESCN1CCC(N(C)c2ccc3nc(-c4n[nH]c5cc([N+](=O)[O-])ccc45)[nH]c3c2)CC1
InChIInChI=1S/C21H23N7O2/c1-26-9-7-13(8-10-26)27(2)14-4-6-17-19(11-14)23-21(22-17)20-16-5-3-15(28(29)30)12-18(16)24-25-20/h3-6,11-13H,7-10H2,1-2H3,(H,22,23)(H,24,25)
InChIKeySDDJWDKZMXMWJK-UHFFFAOYSA-N
MW405.46 g/mol
LogP3.54
Rot. Bonds4

About N-methyl-N-(1-methylpiperidin-4-yl)-2-(6-nitro-1H-indazol-3-yl)-3H-benzimidazol-5-amine

N-methyl-N-(1-methylpiperidin-4-yl)-2-(6-nitro-1H-indazol-3-yl)-3H-benzimidazol-5-amine (PubChem CID 135820408) has the molecular formula C21H23N7O2 and a molecular weight of 405.46 g/mol. Its IUPAC name is N-methyl-N-(1-methylpiperidin-4-yl)-2-(6-nitro-1H-indazol-3-yl)-3H-benzimidazol-5-amine.

Molecular Properties

Compound NameN-methyl-N-(1-methylpiperidin-4-yl)-2-(6-nitro-1H-indazol-3-yl)-3H-benzimidazol-5-amine
PubChem CID135820408
Molecular FormulaC21H23N7O2
Molecular Weight405.46 g/mol
Exact Mass405.19
IUPAC NameN-methyl-N-(1-methylpiperidin-4-yl)-2-(6-nitro-1H-indazol-3-yl)-3H-benzimidazol-5-amine
SMILESCN1CCC(N(C)c2ccc3nc(-c4n[nH]c5cc([N+](=O)[O-])ccc45)[nH]c3c2)CC1
InChIInChI=1S/C21H23N7O2/c1-26-9-7-13(8-10-26)27(2)14-4-6-17-19(11-14)23-21(22-17)20-16-5-3-15(28(29)30)12-18(16)24-25-20/h3-6,11-13H,7-10H2,1-2H3,(H,22,23)(H,24,25)
InChIKeySDDJWDKZMXMWJK-UHFFFAOYSA-N
XLogP3.54
TPSA106.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(1H-indazol-3-yl)-N-methyl-N-(1-methylpiperidin-4-yl)-3H-benzimidazol-5-amine
CID 135820141
1-[2-(6-nitro-1H-indazol-3-yl)-3H-benzimidazol-5-yl]piperidin-3-ol
CID 135820374
N-(2-morpholin-4-ylethyl)-2-(6-nitro-1H-indazol-3-yl)-3H-benzimidazol-5-amine
CID 135820230
N-methyl-2-(7-methyl-2H-indazol-3-yl)-N-(1-methylpiperidin-4-yl)-3H-benzimidazol-5-amine
CID 135820407
N,N-dimethyl-4-(6-nitro-1H-indazol-3-yl)aniline
CID 10286156
2-[(4-methylpiperazin-1-yl)methyl]-6-nitro-1H-benzimidazole
CID 4915687
2-(6-chloro-1H-indazol-3-yl)-6-(4-methylpiperazin-1-yl)-1H-benzimidazole
CID 135820212
3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazole-6-carbonitrile
CID 135820452
4-amino-6-[methyl-(1-methylpiperidin-4-yl)amino]-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one
CID 136621476
3-[1-[2-(5-nitro-1H-indazol-3-yl)-3H-benzimidazol-5-yl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 135820273
3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-[(5-nitro-2-pyridinyl)oxy]-1H-indazole
CID 135820279
2-[6-(methoxymethyl)-1H-indazol-3-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole
CID 135820161

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(1-methylpiperidin-4-yl)-2-(6-nitro-1H-indazol-3-yl)-3H-benzimidazol-5-amine?
The IUPAC name of N-methyl-N-(1-methylpiperidin-4-yl)-2-(6-nitro-1H-indazol-3-yl)-3H-benzimidazol-5-amine (CID 135820408) is N-methyl-N-(1-methylpiperidin-4-yl)-2-(6-nitro-1H-indazol-3-yl)-3H-benzimidazol-5-amine.
What is the SMILES notation for N-methyl-N-(1-methylpiperidin-4-yl)-2-(6-nitro-1H-indazol-3-yl)-3H-benzimidazol-5-amine?
The canonical SMILES for N-methyl-N-(1-methylpiperidin-4-yl)-2-(6-nitro-1H-indazol-3-yl)-3H-benzimidazol-5-amine is CN1CCC(N(C)c2ccc3nc(-c4n[nH]c5cc([N+](=O)[O-])ccc45)[nH]c3c2)CC1.
What is the InChIKey of N-methyl-N-(1-methylpiperidin-4-yl)-2-(6-nitro-1H-indazol-3-yl)-3H-benzimidazol-5-amine?
The InChIKey is SDDJWDKZMXMWJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O2/c1-26-9-7-13(8-10-26)27(2)14-4-6-17-19(11-14)23-21(22-17)20-16-5-3-15(28(29)30)12-18(16)24-25-20/h3-6,11-13H,7-10H2,1-2H3,(H,22,23)(H,24,25).
What are the key properties of N-methyl-N-(1-methylpiperidin-4-yl)-2-(6-nitro-1H-indazol-3-yl)-3H-benzimidazol-5-amine?
N-methyl-N-(1-methylpiperidin-4-yl)-2-(6-nitro-1H-indazol-3-yl)-3H-benzimidazol-5-amine has a molecular weight of 405.46 g/mol, XLogP of 3.54, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(1-methylpiperidin-4-yl)-2-(6-nitro-1H-indazol-3-yl)-3H-benzimidazol-5-amine is sourced from PubChem (CID 135820408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).