N'-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2,2-dimethyl-N'-(pyridin-4-ylmethyl)propane-1,3-diamine

C20H28N4O4 — CID 23989704

IUPACN'-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2,2-dimethyl-N'-(pyridin-4-ylmethyl)propane-1,3-diamine
SMILESCOc1cc(CN(Cc2ccncc2)CC(C)(C)CN)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C20H28N4O4/c1-20(2,13-21)14-23(11-15-5-7-22-8-6-15)12-16-9-18(27-3)19(28-4)10-17(16)24(25)26/h5-10H,11-14,21H2,1-4H3
InChIKeyAJTYYOGWZUIBSS-UHFFFAOYSA-N
MW388.47 g/mol
LogP2.99
Rot. Bonds10

About N'-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2,2-dimethyl-N'-(pyridin-4-ylmethyl)propane-1,3-diamine

N'-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2,2-dimethyl-N'-(pyridin-4-ylmethyl)propane-1,3-diamine (PubChem CID 23989704) has the molecular formula C20H28N4O4 and a molecular weight of 388.47 g/mol. Its IUPAC name is N'-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2,2-dimethyl-N'-(pyridin-4-ylmethyl)propane-1,3-diamine.

Molecular Properties

Compound NameN'-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2,2-dimethyl-N'-(pyridin-4-ylmethyl)propane-1,3-diamine
PubChem CID23989704
Molecular FormulaC20H28N4O4
Molecular Weight388.47 g/mol
Exact Mass388.21
IUPAC NameN'-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2,2-dimethyl-N'-(pyridin-4-ylmethyl)propane-1,3-diamine
SMILESCOc1cc(CN(Cc2ccncc2)CC(C)(C)CN)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C20H28N4O4/c1-20(2,13-21)14-23(11-15-5-7-22-8-6-15)12-16-9-18(27-3)19(28-4)10-17(16)24(25)26/h5-10H,11-14,21H2,1-4H3
InChIKeyAJTYYOGWZUIBSS-UHFFFAOYSA-N
XLogP2.99
TPSA103.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 52.99
H-Bond Donors ≤ 51
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'-[(3-bromo-4-methoxyphenyl)methyl]-N'-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2,2-dimethylpropane-1,3-diamine
CID 23877736
N'-[(3-chlorophenyl)methyl]-N'-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2,2-dimethylpropane-1,3-diamine
CID 23941200
N'-[(4-bromophenyl)methyl]-N'-[(4-methoxy-3-nitrophenyl)methyl]-2,2-dimethylpropane-1,3-diamine
CID 23766334
N'-(4,5-dimethoxy-2-nitrophenyl)-N',2,2-trimethylpropane-1,3-diamine
CID 83004070
N'-[(4-methoxy-3-nitrophenyl)methyl]-N',2,2-trimethylpropane-1,3-diamine;hydrochloride
CID 119928805
2,2-dimethyl-N'-[(3-phenoxyphenyl)methyl]-N'-(pyridin-4-ylmethyl)propane-1,3-diamine
CID 23990548
4-N-[(4-tert-butylphenyl)methyl]-4-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]cyclohexane-1,4-diamine
CID 23851495
2,2-dimethyl-N'-[(2-nitrophenyl)methyl]-N'-propylpropane-1,3-diamine
CID 79667471
(4,5-dimethoxy-2-nitrophenyl)methyl-trimethylsilane
CID 14108631
2-(5-ethoxy-4-methoxy-2-nitrophenyl)ethanamine
CID 112720413
N'-(4-fluoro-5-methoxy-2-nitrophenyl)-N',2,2-trimethylpropane-1,3-diamine
CID 79653230
2-(4,5-dimethoxy-2-nitrophenyl)ethyl methanesulfonate
CID 18789880

Frequently Asked Questions

What is the IUPAC name of N'-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2,2-dimethyl-N'-(pyridin-4-ylmethyl)propane-1,3-diamine?
The IUPAC name of N'-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2,2-dimethyl-N'-(pyridin-4-ylmethyl)propane-1,3-diamine (CID 23989704) is N'-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2,2-dimethyl-N'-(pyridin-4-ylmethyl)propane-1,3-diamine.
What is the SMILES notation for N'-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2,2-dimethyl-N'-(pyridin-4-ylmethyl)propane-1,3-diamine?
The canonical SMILES for N'-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2,2-dimethyl-N'-(pyridin-4-ylmethyl)propane-1,3-diamine is COc1cc(CN(Cc2ccncc2)CC(C)(C)CN)c([N+](=O)[O-])cc1OC.
What is the InChIKey of N'-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2,2-dimethyl-N'-(pyridin-4-ylmethyl)propane-1,3-diamine?
The InChIKey is AJTYYOGWZUIBSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O4/c1-20(2,13-21)14-23(11-15-5-7-22-8-6-15)12-16-9-18(27-3)19(28-4)10-17(16)24(25)26/h5-10H,11-14,21H2,1-4H3.
What are the key properties of N'-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2,2-dimethyl-N'-(pyridin-4-ylmethyl)propane-1,3-diamine?
N'-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2,2-dimethyl-N'-(pyridin-4-ylmethyl)propane-1,3-diamine has a molecular weight of 388.47 g/mol, XLogP of 2.99, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2,2-dimethyl-N'-(pyridin-4-ylmethyl)propane-1,3-diamine is sourced from PubChem (CID 23989704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).