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

C20H21N7O3 — CID 135820230

IUPACN-(2-morpholin-4-ylethyl)-2-(6-nitro-1H-indazol-3-yl)-3H-benzimidazol-5-amine
SMILESO=[N+]([O-])c1ccc2c(-c3nc4ccc(NCCN5CCOCC5)cc4[nH]3)n[nH]c2c1
InChIInChI=1S/C20H21N7O3/c28-27(29)14-2-3-15-17(12-14)24-25-19(15)20-22-16-4-1-13(11-18(16)23-20)21-5-6-26-7-9-30-10-8-26/h1-4,11-12,21H,5-10H2,(H,22,23)(H,24,25)
InChIKeyVXQNKHYHEGJXFR-UHFFFAOYSA-N
MW407.43 g/mol
LogP2.76
Rot. Bonds6

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

N-(2-morpholin-4-ylethyl)-2-(6-nitro-1H-indazol-3-yl)-3H-benzimidazol-5-amine (PubChem CID 135820230) has the molecular formula C20H21N7O3 and a molecular weight of 407.43 g/mol. Its IUPAC name is N-(2-morpholin-4-ylethyl)-2-(6-nitro-1H-indazol-3-yl)-3H-benzimidazol-5-amine.

Molecular Properties

Compound NameN-(2-morpholin-4-ylethyl)-2-(6-nitro-1H-indazol-3-yl)-3H-benzimidazol-5-amine
PubChem CID135820230
Molecular FormulaC20H21N7O3
Molecular Weight407.43 g/mol
Exact Mass407.17
IUPAC NameN-(2-morpholin-4-ylethyl)-2-(6-nitro-1H-indazol-3-yl)-3H-benzimidazol-5-amine
SMILESO=[N+]([O-])c1ccc2c(-c3nc4ccc(NCCN5CCOCC5)cc4[nH]3)n[nH]c2c1
InChIInChI=1S/C20H21N7O3/c28-27(29)14-2-3-15-17(12-14)24-25-19(15)20-22-16-4-1-13(11-18(16)23-20)21-5-6-26-7-9-30-10-8-26/h1-4,11-12,21H,5-10H2,(H,22,23)(H,24,25)
InChIKeyVXQNKHYHEGJXFR-UHFFFAOYSA-N
XLogP2.76
TPSA125.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

N-methyl-N-(1-methylpiperidin-4-yl)-2-(6-nitro-1H-indazol-3-yl)-3H-benzimidazol-5-amine
CID 135820408
1-[2-(6-nitro-1H-indazol-3-yl)-3H-benzimidazol-5-yl]piperidin-3-ol
CID 135820374
2-(1H-[1,3]dioxolo[4,5-f]indazol-3-yl)-N-(3-pyrrolidin-1-ylpropyl)-3H-benzimidazol-5-amine
CID 135820553
2-ethyl-N-(2-morpholin-4-ylethyl)-3H-benzimidazol-5-amine
CID 96680191
2-methyl-6-(2-morpholin-4-ylethylamino)-3H-quinazolin-4-one
CID 137308278
4-[2-[2-ethoxy-4-(6-nitro-1H-benzimidazol-2-yl)phenoxy]ethyl]morpholine
CID 103596960
5-(2-morpholin-4-ylethylamino)-2-nitrobenzonitrile
CID 115348699
6-chloro-N-(2-morpholin-4-ylethyl)-4-nitropyridin-2-amine
CID 113345971
N-(2-morpholin-4-ylethyl)-1H-indol-6-amine
CID 69376753
N-(2-morpholin-4-ylethyl)-5-nitro-1-benzothiophen-2-amine
CID 101493973
1-N-methyl-3-N-(2-morpholin-4-ylethyl)-5-nitrobenzene-1,3-diamine
CID 80777688
5-(1H-benzimidazol-2-yl)-3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-1H-pyridazin-6-one
CID 135978774

Frequently Asked Questions

What is the IUPAC name of N-(2-morpholin-4-ylethyl)-2-(6-nitro-1H-indazol-3-yl)-3H-benzimidazol-5-amine?
The IUPAC name of N-(2-morpholin-4-ylethyl)-2-(6-nitro-1H-indazol-3-yl)-3H-benzimidazol-5-amine (CID 135820230) is N-(2-morpholin-4-ylethyl)-2-(6-nitro-1H-indazol-3-yl)-3H-benzimidazol-5-amine.
What is the SMILES notation for N-(2-morpholin-4-ylethyl)-2-(6-nitro-1H-indazol-3-yl)-3H-benzimidazol-5-amine?
The canonical SMILES for N-(2-morpholin-4-ylethyl)-2-(6-nitro-1H-indazol-3-yl)-3H-benzimidazol-5-amine is O=[N+]([O-])c1ccc2c(-c3nc4ccc(NCCN5CCOCC5)cc4[nH]3)n[nH]c2c1.
What is the InChIKey of N-(2-morpholin-4-ylethyl)-2-(6-nitro-1H-indazol-3-yl)-3H-benzimidazol-5-amine?
The InChIKey is VXQNKHYHEGJXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O3/c28-27(29)14-2-3-15-17(12-14)24-25-19(15)20-22-16-4-1-13(11-18(16)23-20)21-5-6-26-7-9-30-10-8-26/h1-4,11-12,21H,5-10H2,(H,22,23)(H,24,25).
What are the key properties of N-(2-morpholin-4-ylethyl)-2-(6-nitro-1H-indazol-3-yl)-3H-benzimidazol-5-amine?
N-(2-morpholin-4-ylethyl)-2-(6-nitro-1H-indazol-3-yl)-3H-benzimidazol-5-amine has a molecular weight of 407.43 g/mol, XLogP of 2.76, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-morpholin-4-ylethyl)-2-(6-nitro-1H-indazol-3-yl)-3H-benzimidazol-5-amine is sourced from PubChem (CID 135820230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).