(E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine;2-dimethoxyphosphorylsulfanyl-N-methylacetamide

C16H27ClN5O6PS — CID 87446492

IUPAC(E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine;2-dimethoxyphosphorylsulfanyl-N-methylacetamide
SMILESCCN(Cc1ccc(Cl)nc1)/C(=C/[N+](=O)[O-])NC.CNC(=O)CSP(=O)(OC)OC
InChIInChI=1S/C11H15ClN4O2.C5H12NO4PS/c1-3-15(11(13-2)8-16(17)18)7-9-4-5-10(12)14-6-9;1-6-5(7)4-12-11(8,9-2)10-3/h4-6,8,13H,3,7H2,1-2H3;4H2,1-3H3,(H,6,7)/b11-8+;
InChIKeyFDEIFXHOQLTQQY-YGCVIUNWSA-N
MW483.92 g/mol
LogP2.72
Rot. Bonds11

About (E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine;2-dimethoxyphosphorylsulfanyl-N-methylacetamide

(E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine;2-dimethoxyphosphorylsulfanyl-N-methylacetamide (PubChem CID 87446492) has the molecular formula C16H27ClN5O6PS and a molecular weight of 483.92 g/mol. Its IUPAC name is (E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine;2-dimethoxyphosphorylsulfanyl-N-methylacetamide.

Molecular Properties

Compound Name(E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine;2-dimethoxyphosphorylsulfanyl-N-methylacetamide
PubChem CID87446492
Molecular FormulaC16H27ClN5O6PS
Molecular Weight483.92 g/mol
Exact Mass483.11
IUPAC Name(E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine;2-dimethoxyphosphorylsulfanyl-N-methylacetamide
SMILESCCN(Cc1ccc(Cl)nc1)/C(=C/[N+](=O)[O-])NC.CNC(=O)CSP(=O)(OC)OC
InChIInChI=1S/C11H15ClN4O2.C5H12NO4PS/c1-3-15(11(13-2)8-16(17)18)7-9-4-5-10(12)14-6-9;1-6-5(7)4-12-11(8,9-2)10-3/h4-6,8,13H,3,7H2,1-2H3;4H2,1-3H3,(H,6,7)/b11-8+;
InChIKeyFDEIFXHOQLTQQY-YGCVIUNWSA-N
XLogP2.72
TPSA135.93 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.92
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine;ethanol
CID 175020975
(E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine;(Z)-N-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-1-methylsulfanyl-2-nitroethenamine;ethanol;methanamine
CID 157449755
(E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N-methyl-2-nitro-1-N'-(1,1,2,2,2-pentadeuterioethyl)ethene-1,1-diamine
CID 131709130
(Z)-1-chloro-N-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-2-nitroethenamine
CID 139215049
N-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-1-nitrobut-1-en-2-amine
CID 58031189
(E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-2-N,2-N-dihydroxy-1-N-methylethene-1,1,2-triamine
CID 87170567
(E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine;4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine
CID 88537316
1-N'-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine
CID 59896612
N-[(Z)-1-[(6-chloro-3-pyridinyl)methylamino]-2-nitroethenyl]-N-methylformamide;N-[(6-chloro-3-pyridinyl)methyl]-N-[(Z)-1-(methylamino)-2-nitroethenyl]formamide
CID 157130346
4-bromo-2-(4-chlorophenyl)-1-(ethoxymethyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile;(E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine
CID 174811875
(Z)-1-N-[(6-chloro-3-pyridinyl)methyl]-1-N',1-N'-dimethyl-2-nitroethene-1,1-diamine
CID 18649378
(Z)-1-N'-[(6-methoxy-3-pyridinyl)methyl]-1-N,1-N'-dimethyl-2-nitroethene-1,1-diamine
CID 22450522

Frequently Asked Questions

What is the IUPAC name of (E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine;2-dimethoxyphosphorylsulfanyl-N-methylacetamide?
The IUPAC name of (E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine;2-dimethoxyphosphorylsulfanyl-N-methylacetamide (CID 87446492) is (E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine;2-dimethoxyphosphorylsulfanyl-N-methylacetamide.
What is the SMILES notation for (E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine;2-dimethoxyphosphorylsulfanyl-N-methylacetamide?
The canonical SMILES for (E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine;2-dimethoxyphosphorylsulfanyl-N-methylacetamide is CCN(Cc1ccc(Cl)nc1)/C(=C/[N+](=O)[O-])NC.CNC(=O)CSP(=O)(OC)OC.
What is the InChIKey of (E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine;2-dimethoxyphosphorylsulfanyl-N-methylacetamide?
The InChIKey is FDEIFXHOQLTQQY-YGCVIUNWSA-N. The full InChI is InChI=1S/C11H15ClN4O2.C5H12NO4PS/c1-3-15(11(13-2)8-16(17)18)7-9-4-5-10(12)14-6-9;1-6-5(7)4-12-11(8,9-2)10-3/h4-6,8,13H,3,7H2,1-2H3;4H2,1-3H3,(H,6,7)/b11-8+;.
What are the key properties of (E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine;2-dimethoxyphosphorylsulfanyl-N-methylacetamide?
(E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine;2-dimethoxyphosphorylsulfanyl-N-methylacetamide has a molecular weight of 483.92 g/mol, XLogP of 2.72, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine;2-dimethoxyphosphorylsulfanyl-N-methylacetamide is sourced from PubChem (CID 87446492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).