5-(1-benzyl-5-nitroindazol-3-yl)oxy-N,N-dimethylpentan-1-amine;hydrochloride

C21H27ClN4O3 — CID 162645890

IUPAC5-(1-benzyl-5-nitroindazol-3-yl)oxy-N,N-dimethylpentan-1-amine;hydrochloride
SMILESCN(C)CCCCCOc1nn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12.Cl
InChIInChI=1S/C21H26N4O3.ClH/c1-23(2)13-7-4-8-14-28-21-19-15-18(25(26)27)11-12-20(19)24(22-21)16-17-9-5-3-6-10-17;/h3,5-6,9-12,15H,4,7-8,13-14,16H2,1-2H3;1H
InChIKeyPMVBEBSNVKGPES-UHFFFAOYSA-N
MW418.93 g/mol
LogP4.53
Rot. Bonds10

About 5-(1-benzyl-5-nitroindazol-3-yl)oxy-N,N-dimethylpentan-1-amine;hydrochloride

5-(1-benzyl-5-nitroindazol-3-yl)oxy-N,N-dimethylpentan-1-amine;hydrochloride (PubChem CID 162645890) has the molecular formula C21H27ClN4O3 and a molecular weight of 418.93 g/mol. Its IUPAC name is 5-(1-benzyl-5-nitroindazol-3-yl)oxy-N,N-dimethylpentan-1-amine;hydrochloride.

Molecular Properties

Compound Name5-(1-benzyl-5-nitroindazol-3-yl)oxy-N,N-dimethylpentan-1-amine;hydrochloride
PubChem CID162645890
Molecular FormulaC21H27ClN4O3
Molecular Weight418.93 g/mol
Exact Mass418.18
IUPAC Name5-(1-benzyl-5-nitroindazol-3-yl)oxy-N,N-dimethylpentan-1-amine;hydrochloride
SMILESCN(C)CCCCCOc1nn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12.Cl
InChIInChI=1S/C21H26N4O3.ClH/c1-23(2)13-7-4-8-14-28-21-19-15-18(25(26)27)11-12-20(19)24(22-21)16-17-9-5-3-6-10-17;/h3,5-6,9-12,15H,4,7-8,13-14,16H2,1-2H3;1H
InChIKeyPMVBEBSNVKGPES-UHFFFAOYSA-N
XLogP4.53
TPSA73.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.93
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

Benzydamine
CID 12555
Benzydamine Hydrochloride
CID 65464
N,N-dimethyl-3-(1-phenylindazol-3-yl)oxypropan-1-amine
CID 200264
1-Benzyl-3-benzyloxy-5-nitro-indazole
CID 386338
3,4-dihydro-2H-[1,3]oxazino[3,2-b]indazole
CID 13664293
1-(4-Methoxybenzyl)-3-((4-methoxybenzyl)oxy)-1H-indazole
CID 51357040
1-Benzyl-3-(naphthalen-2-ylmethoxy)-5-nitroindazole
CID 51357044
5-Nitro-3-pentoxy-1-pentylindazole
CID 51357316
1-Methyl-3-(naphthalen-1-ylmethoxy)-5-nitroindazole
CID 51357318
4-[2-[3-(Naphthalen-2-ylmethoxy)-5-nitroindazol-1-yl]ethyl]morpholine
CID 51357319
3-(Naphthalen-1-ylmethoxy)-5-nitro-1-(2-pyrrolidin-1-ylethyl)indazole
CID 51357595
3-[(4-Methoxyphenyl)methoxy]-5-nitro-1-pentylindazole
CID 51357600

Frequently Asked Questions

What is the IUPAC name of 5-(1-benzyl-5-nitroindazol-3-yl)oxy-N,N-dimethylpentan-1-amine;hydrochloride?
The IUPAC name of 5-(1-benzyl-5-nitroindazol-3-yl)oxy-N,N-dimethylpentan-1-amine;hydrochloride (CID 162645890) is 5-(1-benzyl-5-nitroindazol-3-yl)oxy-N,N-dimethylpentan-1-amine;hydrochloride.
What is the SMILES notation for 5-(1-benzyl-5-nitroindazol-3-yl)oxy-N,N-dimethylpentan-1-amine;hydrochloride?
The canonical SMILES for 5-(1-benzyl-5-nitroindazol-3-yl)oxy-N,N-dimethylpentan-1-amine;hydrochloride is CN(C)CCCCCOc1nn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12.Cl.
What is the InChIKey of 5-(1-benzyl-5-nitroindazol-3-yl)oxy-N,N-dimethylpentan-1-amine;hydrochloride?
The InChIKey is PMVBEBSNVKGPES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3.ClH/c1-23(2)13-7-4-8-14-28-21-19-15-18(25(26)27)11-12-20(19)24(22-21)16-17-9-5-3-6-10-17;/h3,5-6,9-12,15H,4,7-8,13-14,16H2,1-2H3;1H.
What are the key properties of 5-(1-benzyl-5-nitroindazol-3-yl)oxy-N,N-dimethylpentan-1-amine;hydrochloride?
5-(1-benzyl-5-nitroindazol-3-yl)oxy-N,N-dimethylpentan-1-amine;hydrochloride has a molecular weight of 418.93 g/mol, XLogP of 4.53, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-benzyl-5-nitroindazol-3-yl)oxy-N,N-dimethylpentan-1-amine;hydrochloride is sourced from PubChem (CID 162645890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).