tert-butyl-[2-(3,4-dichlorophenyl)-2-(methylaminomethyl)pent-4-enyl]carbamic acid;oxalic acid

C20H28Cl2N2O6 — CID 69496039

IUPACtert-butyl-[2-(3,4-dichlorophenyl)-2-(methylaminomethyl)pent-4-enyl]carbamic acid;oxalic acid
SMILESC=CCC(CNC)(CN(C(=O)O)C(C)(C)C)c1ccc(Cl)c(Cl)c1.O=C(O)C(=O)O
InChIInChI=1S/C18H26Cl2N2O2.C2H2O4/c1-6-9-18(11-21-5,12-22(16(23)24)17(2,3)4)13-7-8-14(19)15(20)10-13;3-1(4)2(5)6/h6-8,10,21H,1,9,11-12H2,2-5H3,(H,23,24);(H,3,4)(H,5,6)
InChIKeyKZNFVTYIDIYMHX-UHFFFAOYSA-N
MW463.36 g/mol
LogP3.96
Rot. Bonds7

About tert-butyl-[2-(3,4-dichlorophenyl)-2-(methylaminomethyl)pent-4-enyl]carbamic acid;oxalic acid

tert-butyl-[2-(3,4-dichlorophenyl)-2-(methylaminomethyl)pent-4-enyl]carbamic acid;oxalic acid (PubChem CID 69496039) has the molecular formula C20H28Cl2N2O6 and a molecular weight of 463.36 g/mol. Its IUPAC name is tert-butyl-[2-(3,4-dichlorophenyl)-2-(methylaminomethyl)pent-4-enyl]carbamic acid;oxalic acid.

Molecular Properties

Compound Nametert-butyl-[2-(3,4-dichlorophenyl)-2-(methylaminomethyl)pent-4-enyl]carbamic acid;oxalic acid
PubChem CID69496039
Molecular FormulaC20H28Cl2N2O6
Molecular Weight463.36 g/mol
Exact Mass462.13
IUPAC Nametert-butyl-[2-(3,4-dichlorophenyl)-2-(methylaminomethyl)pent-4-enyl]carbamic acid;oxalic acid
SMILESC=CCC(CNC)(CN(C(=O)O)C(C)(C)C)c1ccc(Cl)c(Cl)c1.O=C(O)C(=O)O
InChIInChI=1S/C18H26Cl2N2O2.C2H2O4/c1-6-9-18(11-21-5,12-22(16(23)24)17(2,3)4)13-7-8-14(19)15(20)10-13;3-1(4)2(5)6/h6-8,10,21H,1,9,11-12H2,2-5H3,(H,23,24);(H,3,4)(H,5,6)
InChIKeyKZNFVTYIDIYMHX-UHFFFAOYSA-N
XLogP3.96
TPSA127.17 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.36
LogP ≤ 53.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[2-[[(2-Chloro-2,2-difluoroacetyl)-methylamino]methyl]-2-(3,4-dichlorophenyl)pent-4-enyl]carbamic acid
CID 23117630
[4-[[(3-Chloro-3,3-difluoro-2-oxopropyl)amino]methyl]-4-(3,4-dichlorophenyl)-2,2-dimethylhept-6-en-3-yl]carbamic acid
CID 69495924
Tert-butyl-[2-[[(2-chloro-2,2-difluoroacetyl)-methylamino]methyl]-2-(3,4-dichlorophenyl)pent-4-enyl]carbamic acid
CID 69495926
[4-[[(2-Chloro-2,2-difluoroacetyl)-methylamino]methyl]-4-(3,4-dichlorophenyl)-2,2-dimethylhept-6-en-3-yl]carbamic acid
CID 69495928
[4-(3,4-Dichlorophenyl)-2,2-dimethyl-4-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]hept-6-en-3-yl]carbamic acid
CID 69495982
Tert-butyl-[2-(3,4-dichlorophenyl)-2-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]pent-4-enyl]carbamic acid
CID 69495983
tert-butyl-[(2S)-2-(3,4-dichlorophenyl)-2-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]pent-4-enyl]carbamic acid
CID 69495992
[2-(3,4-Dichlorophenyl)-2-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]pent-4-enyl]carbamic acid
CID 69557570
(3R,4R)-2-tert-butyl-3-(3,4-dichlorophenyl)-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylic acid
CID 87317991
[4-(3,4-Dichlorophenyl)-2,2-dimethyl-4-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]hept-6-en-3-yl]carbamic acid
CID 87858193
Tert-butyl-[2-(3,4-dichlorophenyl)-2-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]pent-4-enyl]carbamic acid
CID 87858194
[2-(3,4-Dichlorophenyl)-2-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]pent-4-enyl]carbamic acid
CID 87889070

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-(3,4-dichlorophenyl)-2-(methylaminomethyl)pent-4-enyl]carbamic acid;oxalic acid?
The IUPAC name of tert-butyl-[2-(3,4-dichlorophenyl)-2-(methylaminomethyl)pent-4-enyl]carbamic acid;oxalic acid (CID 69496039) is tert-butyl-[2-(3,4-dichlorophenyl)-2-(methylaminomethyl)pent-4-enyl]carbamic acid;oxalic acid.
What is the SMILES notation for tert-butyl-[2-(3,4-dichlorophenyl)-2-(methylaminomethyl)pent-4-enyl]carbamic acid;oxalic acid?
The canonical SMILES for tert-butyl-[2-(3,4-dichlorophenyl)-2-(methylaminomethyl)pent-4-enyl]carbamic acid;oxalic acid is C=CCC(CNC)(CN(C(=O)O)C(C)(C)C)c1ccc(Cl)c(Cl)c1.O=C(O)C(=O)O.
What is the InChIKey of tert-butyl-[2-(3,4-dichlorophenyl)-2-(methylaminomethyl)pent-4-enyl]carbamic acid;oxalic acid?
The InChIKey is KZNFVTYIDIYMHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26Cl2N2O2.C2H2O4/c1-6-9-18(11-21-5,12-22(16(23)24)17(2,3)4)13-7-8-14(19)15(20)10-13;3-1(4)2(5)6/h6-8,10,21H,1,9,11-12H2,2-5H3,(H,23,24);(H,3,4)(H,5,6).
What are the key properties of tert-butyl-[2-(3,4-dichlorophenyl)-2-(methylaminomethyl)pent-4-enyl]carbamic acid;oxalic acid?
tert-butyl-[2-(3,4-dichlorophenyl)-2-(methylaminomethyl)pent-4-enyl]carbamic acid;oxalic acid has a molecular weight of 463.36 g/mol, XLogP of 3.96, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-(3,4-dichlorophenyl)-2-(methylaminomethyl)pent-4-enyl]carbamic acid;oxalic acid is sourced from PubChem (CID 69496039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).