N'-[3-(benzhydrylideneamino)-6-(2,2-difluoroethoxy)-5-nitro-2-pyridinyl]-N,N,N'-trimethylethane-1,2-diamine

C25H27F2N5O3 — CID 130205907

IUPACN'-[3-(benzhydrylideneamino)-6-(2,2-difluoroethoxy)-5-nitro-2-pyridinyl]-N,N,N'-trimethylethane-1,2-diamine
SMILESCN(C)CCN(C)c1nc(OCC(F)F)c([N+](=O)[O-])cc1N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H27F2N5O3/c1-30(2)14-15-31(3)24-20(16-21(32(33)34)25(29-24)35-17-22(26)27)28-23(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-13,16,22H,14-15,17H2,1-3H3
InChIKeyWVEKWUOJOYPVOG-UHFFFAOYSA-N
MW483.52 g/mol
LogP4.80
Rot. Bonds11

About N'-[3-(benzhydrylideneamino)-6-(2,2-difluoroethoxy)-5-nitro-2-pyridinyl]-N,N,N'-trimethylethane-1,2-diamine

N'-[3-(benzhydrylideneamino)-6-(2,2-difluoroethoxy)-5-nitro-2-pyridinyl]-N,N,N'-trimethylethane-1,2-diamine (PubChem CID 130205907) has the molecular formula C25H27F2N5O3 and a molecular weight of 483.52 g/mol. Its IUPAC name is N'-[3-(benzhydrylideneamino)-6-(2,2-difluoroethoxy)-5-nitro-2-pyridinyl]-N,N,N'-trimethylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[3-(benzhydrylideneamino)-6-(2,2-difluoroethoxy)-5-nitro-2-pyridinyl]-N,N,N'-trimethylethane-1,2-diamine
PubChem CID130205907
Molecular FormulaC25H27F2N5O3
Molecular Weight483.52 g/mol
Exact Mass483.21
IUPAC NameN'-[3-(benzhydrylideneamino)-6-(2,2-difluoroethoxy)-5-nitro-2-pyridinyl]-N,N,N'-trimethylethane-1,2-diamine
SMILESCN(C)CCN(C)c1nc(OCC(F)F)c([N+](=O)[O-])cc1N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H27F2N5O3/c1-30(2)14-15-31(3)24-20(16-21(32(33)34)25(29-24)35-17-22(26)27)28-23(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-13,16,22H,14-15,17H2,1-3H3
InChIKeyWVEKWUOJOYPVOG-UHFFFAOYSA-N
XLogP4.80
TPSA84.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.52
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

2-N-[2-(dimethylamino)ethyl]-2-N-methyl-3-nitro-6-(2,2,2-trifluoroethoxy)pyridine-2,5-diamine
CID 118861409
2-{4-[3-(3,5-Difluorophenyl)prop-2-yn-1-ylidene]piperidin-1-yl}-6-methoxy-3-nitropyridine
CID 25181921
2,4-Dibenzyloxy-6-(2-dimethylaminovinyl)-5-nitropyrimidine
CID 54106227
6-(benzyloxy)-N-(2-fluorophenyl)-3-nitropyridin-2-amine
CID 67313236
N-[[4-(2-cyanophenyl)phenyl]methyl]-N-[3-nitro-6-(2,2,2-trifluoroethoxy)pyridin-2-yl]pentanamide
CID 67943895
2-[4-[[[3-Nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]-pentylamino]methyl]phenyl]benzonitrile
CID 67943896
2-N-[2-(dimethylamino)ethyl]-4-methyl-3-nitro-6-(2,2,2-trifluoroethoxy)pyridine-2,5-diamine
CID 129239737
6-(2,2-difluoroethoxy)-2-N-[2-(dimethylamino)ethyl]-2-N-methyl-5-nitropyridine-2,3-diamine
CID 130205878
N'-[6-(2,2-difluoroethoxy)-5-nitropyridin-2-yl]-N,N,N'-trimethylethane-1,2-diamine
CID 130206217
6-[4-(2,2-difluoroethyl)piperazin-1-yl]-2,2-dimethyl-5-nitro-3H-furo[2,3-b]pyridine
CID 139461628
N,N,N'-trimethyl-N'-[5-nitro-6-(2,2,2-trifluoroethoxy)pyridin-2-yl]ethane-1,2-diamine
CID 141419201
N,N-dimethyl-1-[5-nitro-6-(2,2,2-trifluoroethoxy)pyridin-2-yl]piperidin-4-amine
CID 141419210

Frequently Asked Questions

What is the IUPAC name of N'-[3-(benzhydrylideneamino)-6-(2,2-difluoroethoxy)-5-nitro-2-pyridinyl]-N,N,N'-trimethylethane-1,2-diamine?
The IUPAC name of N'-[3-(benzhydrylideneamino)-6-(2,2-difluoroethoxy)-5-nitro-2-pyridinyl]-N,N,N'-trimethylethane-1,2-diamine (CID 130205907) is N'-[3-(benzhydrylideneamino)-6-(2,2-difluoroethoxy)-5-nitro-2-pyridinyl]-N,N,N'-trimethylethane-1,2-diamine.
What is the SMILES notation for N'-[3-(benzhydrylideneamino)-6-(2,2-difluoroethoxy)-5-nitro-2-pyridinyl]-N,N,N'-trimethylethane-1,2-diamine?
The canonical SMILES for N'-[3-(benzhydrylideneamino)-6-(2,2-difluoroethoxy)-5-nitro-2-pyridinyl]-N,N,N'-trimethylethane-1,2-diamine is CN(C)CCN(C)c1nc(OCC(F)F)c([N+](=O)[O-])cc1N=C(c1ccccc1)c1ccccc1.
What is the InChIKey of N'-[3-(benzhydrylideneamino)-6-(2,2-difluoroethoxy)-5-nitro-2-pyridinyl]-N,N,N'-trimethylethane-1,2-diamine?
The InChIKey is WVEKWUOJOYPVOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N5O3/c1-30(2)14-15-31(3)24-20(16-21(32(33)34)25(29-24)35-17-22(26)27)28-23(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-13,16,22H,14-15,17H2,1-3H3.
What are the key properties of N'-[3-(benzhydrylideneamino)-6-(2,2-difluoroethoxy)-5-nitro-2-pyridinyl]-N,N,N'-trimethylethane-1,2-diamine?
N'-[3-(benzhydrylideneamino)-6-(2,2-difluoroethoxy)-5-nitro-2-pyridinyl]-N,N,N'-trimethylethane-1,2-diamine has a molecular weight of 483.52 g/mol, XLogP of 4.80, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(benzhydrylideneamino)-6-(2,2-difluoroethoxy)-5-nitro-2-pyridinyl]-N,N,N'-trimethylethane-1,2-diamine is sourced from PubChem (CID 130205907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).