[2-(3,4-dichlorophenyl)-1-(methylamino)pent-4-en-2-yl]-(2,2-dimethylpropyl)carbamic acid;oxalic acid

C20H28Cl2N2O6 — CID 69496041

IUPAC[2-(3,4-dichlorophenyl)-1-(methylamino)pent-4-en-2-yl]-(2,2-dimethylpropyl)carbamic acid;oxalic acid
SMILESC=CCC(CNC)(c1ccc(Cl)c(Cl)c1)N(CC(C)(C)C)C(=O)O.O=C(O)C(=O)O
InChIInChI=1S/C18H26Cl2N2O2.C2H2O4/c1-6-9-18(11-21-5,13-7-8-14(19)15(20)10-13)22(16(23)24)12-17(2,3)4;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)
InChIKeyKNFPDJQBNDSDJI-UHFFFAOYSA-N
MW463.36 g/mol
LogP4.17
Rot. Bonds7

About [2-(3,4-dichlorophenyl)-1-(methylamino)pent-4-en-2-yl]-(2,2-dimethylpropyl)carbamic acid;oxalic acid

[2-(3,4-dichlorophenyl)-1-(methylamino)pent-4-en-2-yl]-(2,2-dimethylpropyl)carbamic acid;oxalic acid (PubChem CID 69496041) has the molecular formula C20H28Cl2N2O6 and a molecular weight of 463.36 g/mol. Its IUPAC name is [2-(3,4-dichlorophenyl)-1-(methylamino)pent-4-en-2-yl]-(2,2-dimethylpropyl)carbamic acid;oxalic acid.

Molecular Properties

Compound Name[2-(3,4-dichlorophenyl)-1-(methylamino)pent-4-en-2-yl]-(2,2-dimethylpropyl)carbamic acid;oxalic acid
PubChem CID69496041
Molecular FormulaC20H28Cl2N2O6
Molecular Weight463.36 g/mol
Exact Mass462.13
IUPAC Name[2-(3,4-dichlorophenyl)-1-(methylamino)pent-4-en-2-yl]-(2,2-dimethylpropyl)carbamic acid;oxalic acid
SMILESC=CCC(CNC)(c1ccc(Cl)c(Cl)c1)N(CC(C)(C)C)C(=O)O.O=C(O)C(=O)O
InChIInChI=1S/C18H26Cl2N2O2.C2H2O4/c1-6-9-18(11-21-5,13-7-8-14(19)15(20)10-13)22(16(23)24)12-17(2,3)4;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)
InChIKeyKNFPDJQBNDSDJI-UHFFFAOYSA-N
XLogP4.17
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 ≤ 54.17
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-(3,4-dichlorophenyl)-1-[methyl(2-methylpropanoyl)amino]pent-4-en-2-yl]-(2,2-dimethylpropyl)carbamic acid
CID 69496019
tert-butyl-[2-(3,4-dichlorophenyl)-2-(methylaminomethyl)pent-4-enyl]carbamic acid
CID 69495952
CID 159372601
CID 159372601
methyl (2R)-2-(3,4-dichlorophenyl)-2-methylpent-4-enoate
CID 135044392
[2-(3,4-dichlorophenyl)-4,5-dihydroxy-1-[methyl(2-methylpropanoyl)amino]pentan-2-yl]-(2,2-dimethylpropyl)carbamic acid
CID 69496006
(2S)-2-(3,4-dichlorophenyl)-2-methylpent-4-enamide
CID 67695534
(2,3-dichlorophenyl)methyl-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]carbamic acid
CID 87858220
[2-(3,4-dichlorophenyl)-2-formylpent-4-enyl]carbamic acid
CID 23117604
tert-butyl N-[2-(3,4-dichlorophenyl)-1-hydroxypent-4-en-2-yl]-N-methylcarbamate;tert-butyl N-[2-(3,4-dichlorophenyl)-1-oxopent-4-en-2-yl]-N-methylcarbamate
CID 161300180
N-[2-(3,4-dichlorophenyl)-2-(methylamino)pent-4-enyl]-3,3,3-trifluoro-N-methylpropanamide
CID 18761079
(3,4-dichlorophenyl) N-[(2S)-2-(3,4-dichlorophenyl)-1-[3,3-difluorobutanoyl(methyl)amino]pent-4-en-2-yl]-N-methylcarbamate
CID 142995618
N-[2-[[(2-chloro-2,2-difluoroacetyl)-methylamino]methyl]-2-(3,4-dichlorophenyl)pent-4-enyl]carbamate
CID 23117629

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dichlorophenyl)-1-(methylamino)pent-4-en-2-yl]-(2,2-dimethylpropyl)carbamic acid;oxalic acid?
The IUPAC name of [2-(3,4-dichlorophenyl)-1-(methylamino)pent-4-en-2-yl]-(2,2-dimethylpropyl)carbamic acid;oxalic acid (CID 69496041) is [2-(3,4-dichlorophenyl)-1-(methylamino)pent-4-en-2-yl]-(2,2-dimethylpropyl)carbamic acid;oxalic acid.
What is the SMILES notation for [2-(3,4-dichlorophenyl)-1-(methylamino)pent-4-en-2-yl]-(2,2-dimethylpropyl)carbamic acid;oxalic acid?
The canonical SMILES for [2-(3,4-dichlorophenyl)-1-(methylamino)pent-4-en-2-yl]-(2,2-dimethylpropyl)carbamic acid;oxalic acid is C=CCC(CNC)(c1ccc(Cl)c(Cl)c1)N(CC(C)(C)C)C(=O)O.O=C(O)C(=O)O.
What is the InChIKey of [2-(3,4-dichlorophenyl)-1-(methylamino)pent-4-en-2-yl]-(2,2-dimethylpropyl)carbamic acid;oxalic acid?
The InChIKey is KNFPDJQBNDSDJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26Cl2N2O2.C2H2O4/c1-6-9-18(11-21-5,13-7-8-14(19)15(20)10-13)22(16(23)24)12-17(2,3)4;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 [2-(3,4-dichlorophenyl)-1-(methylamino)pent-4-en-2-yl]-(2,2-dimethylpropyl)carbamic acid;oxalic acid?
[2-(3,4-dichlorophenyl)-1-(methylamino)pent-4-en-2-yl]-(2,2-dimethylpropyl)carbamic acid;oxalic acid has a molecular weight of 463.36 g/mol, XLogP of 4.17, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dichlorophenyl)-1-(methylamino)pent-4-en-2-yl]-(2,2-dimethylpropyl)carbamic acid;oxalic acid is sourced from PubChem (CID 69496041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).