N-[(2,3-dimethoxyphenyl)methyl]-2-methyl-N-(3-morpholin-4-ylpropyl)-5-nitro-1,2,4-triazol-3-amine

C19H28N6O5 — CID 3839973

IUPACN-[(2,3-dimethoxyphenyl)methyl]-2-methyl-N-(3-morpholin-4-ylpropyl)-5-nitro-1,2,4-triazol-3-amine
SMILESCOc1cccc(CN(CCCN2CCOCC2)c2nc([N+](=O)[O-])nn2C)c1OC
InChIInChI=1S/C19H28N6O5/c1-22-19(20-18(21-22)25(26)27)24(9-5-8-23-10-12-30-13-11-23)14-15-6-4-7-16(28-2)17(15)29-3/h4,6-7H,5,8-14H2,1-3H3
InChIKeyCFMWGKAEBLZQAB-UHFFFAOYSA-N
MW420.47 g/mol
LogP1.47
Rot. Bonds10

About N-[(2,3-dimethoxyphenyl)methyl]-2-methyl-N-(3-morpholin-4-ylpropyl)-5-nitro-1,2,4-triazol-3-amine

N-[(2,3-dimethoxyphenyl)methyl]-2-methyl-N-(3-morpholin-4-ylpropyl)-5-nitro-1,2,4-triazol-3-amine (PubChem CID 3839973) has the molecular formula C19H28N6O5 and a molecular weight of 420.47 g/mol. Its IUPAC name is N-[(2,3-dimethoxyphenyl)methyl]-2-methyl-N-(3-morpholin-4-ylpropyl)-5-nitro-1,2,4-triazol-3-amine.

Molecular Properties

Compound NameN-[(2,3-dimethoxyphenyl)methyl]-2-methyl-N-(3-morpholin-4-ylpropyl)-5-nitro-1,2,4-triazol-3-amine
PubChem CID3839973
Molecular FormulaC19H28N6O5
Molecular Weight420.47 g/mol
Exact Mass420.21
IUPAC NameN-[(2,3-dimethoxyphenyl)methyl]-2-methyl-N-(3-morpholin-4-ylpropyl)-5-nitro-1,2,4-triazol-3-amine
SMILESCOc1cccc(CN(CCCN2CCOCC2)c2nc([N+](=O)[O-])nn2C)c1OC
InChIInChI=1S/C19H28N6O5/c1-22-19(20-18(21-22)25(26)27)24(9-5-8-23-10-12-30-13-11-23)14-15-6-4-7-16(28-2)17(15)29-3/h4,6-7H,5,8-14H2,1-3H3
InChIKeyCFMWGKAEBLZQAB-UHFFFAOYSA-N
XLogP1.47
TPSA108.02 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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-[(2,3-dimethoxyphenyl)methyl]-2-fluoro-N-(3-morpholin-4-ylpropyl)benzamide
CID 4552747
N-[(2,3-dimethoxyphenyl)methyl]-8-methyl-N-(3-morpholin-4-ylpropyl)-5H-pyrimido[5,4-b]indol-4-amine
CID 3795947
N-[(3,4-dimethoxyphenyl)methyl]-3-methyl-N-(3-morpholin-4-ylpropyl)-5-nitroimidazol-4-amine
CID 5131607
3-(2-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)-1-[(4-nitrophenyl)methyl]urea
CID 42701726
3-methoxy-2-nitro-N-[2-(1,4-oxazepan-4-yl)ethyl]aniline
CID 122142092
1-[(2,3-dimethoxyphenyl)methyl-(2-morpholin-4-ylethyl)amino]-3-phenoxypropan-2-ol
CID 42682366
2-[[(2,3-dimethoxyphenyl)methyl-(2-morpholin-4-ylethyl)amino]methyl]-N-[2-(dimethylamino)ethyl]-1,3-oxazole-4-carboxamide
CID 42833789
2-(2-methoxyphenyl)-N-methyl-N-(2-morpholin-4-ylethyl)acetamide
CID 110753277
N-[(2-fluorophenyl)methyl]-2-methyl-N-(2-morpholin-4-ylethyl)-5-nitro-1H-imidazol-4-amine
CID 3790008
4-[3-(2-cyclopentyloxy-3-methoxyphenyl)propyl]morpholine
CID 170870157
4-[3-[3-methoxy-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]propyl]morpholine
CID 170870699
(3S,3aS,4aR,8aR,9aS)-3-[[(2,3-dimethoxyphenyl)methyl-(3-morpholin-4-ylpropyl)amino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 124894899

Frequently Asked Questions

What is the IUPAC name of N-[(2,3-dimethoxyphenyl)methyl]-2-methyl-N-(3-morpholin-4-ylpropyl)-5-nitro-1,2,4-triazol-3-amine?
The IUPAC name of N-[(2,3-dimethoxyphenyl)methyl]-2-methyl-N-(3-morpholin-4-ylpropyl)-5-nitro-1,2,4-triazol-3-amine (CID 3839973) is N-[(2,3-dimethoxyphenyl)methyl]-2-methyl-N-(3-morpholin-4-ylpropyl)-5-nitro-1,2,4-triazol-3-amine.
What is the SMILES notation for N-[(2,3-dimethoxyphenyl)methyl]-2-methyl-N-(3-morpholin-4-ylpropyl)-5-nitro-1,2,4-triazol-3-amine?
The canonical SMILES for N-[(2,3-dimethoxyphenyl)methyl]-2-methyl-N-(3-morpholin-4-ylpropyl)-5-nitro-1,2,4-triazol-3-amine is COc1cccc(CN(CCCN2CCOCC2)c2nc([N+](=O)[O-])nn2C)c1OC.
What is the InChIKey of N-[(2,3-dimethoxyphenyl)methyl]-2-methyl-N-(3-morpholin-4-ylpropyl)-5-nitro-1,2,4-triazol-3-amine?
The InChIKey is CFMWGKAEBLZQAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6O5/c1-22-19(20-18(21-22)25(26)27)24(9-5-8-23-10-12-30-13-11-23)14-15-6-4-7-16(28-2)17(15)29-3/h4,6-7H,5,8-14H2,1-3H3.
What are the key properties of N-[(2,3-dimethoxyphenyl)methyl]-2-methyl-N-(3-morpholin-4-ylpropyl)-5-nitro-1,2,4-triazol-3-amine?
N-[(2,3-dimethoxyphenyl)methyl]-2-methyl-N-(3-morpholin-4-ylpropyl)-5-nitro-1,2,4-triazol-3-amine has a molecular weight of 420.47 g/mol, XLogP of 1.47, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3-dimethoxyphenyl)methyl]-2-methyl-N-(3-morpholin-4-ylpropyl)-5-nitro-1,2,4-triazol-3-amine is sourced from PubChem (CID 3839973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).