tert-butyl N-[2-(3,4-dichlorophenyl)-1-(methylamino)pent-4-en-2-yl]-N-methylcarbamate;tert-butyl N-[2-(3,4-dichlorophenyl)-1-[methyl(propanoyl)amino]pent-4-en-2-yl]-N-methylcarbamate;propanoyl chloride

C42H61Cl5N4O6 — CID 160785480

IUPACtert-butyl N-[2-(3,4-dichlorophenyl)-1-(methylamino)pent-4-en-2-yl]-N-methylcarbamate;tert-butyl N-[2-(3,4-dichlorophenyl)-1-[methyl(propanoyl)amino]pent-4-en-2-yl]-N-methylcarbamate;propanoyl chloride
SMILESC=CCC(CN(C)C(=O)CC)(c1ccc(Cl)c(Cl)c1)N(C)C(=O)OC(C)(C)C.C=CCC(CNC)(c1ccc(Cl)c(Cl)c1)N(C)C(=O)OC(C)(C)C.CCC(=O)Cl
InChIInChI=1S/C21H30Cl2N2O3.C18H26Cl2N2O2.C3H5ClO/c1-8-12-21(14-24(6)18(26)9-2,15-10-11-16(22)17(23)13-15)25(7)19(27)28-20(3,4)5;1-7-10-18(12-21-5,13-8-9-14(19)15(20)11-13)22(6)16(23)24-17(2,3)4;1-2-3(4)5/h8,10-11,13H,1,9,12,14H2,2-7H3;7-9,11,21H,1,10,12H2,2-6H3;2H2,1H3
InChIKeySBDLIPCWIVBZOL-UHFFFAOYSA-N
MW895.24 g/mol
LogP11.51
Rot. Bonds14

About tert-butyl N-[2-(3,4-dichlorophenyl)-1-(methylamino)pent-4-en-2-yl]-N-methylcarbamate;tert-butyl N-[2-(3,4-dichlorophenyl)-1-[methyl(propanoyl)amino]pent-4-en-2-yl]-N-methylcarbamate;propanoyl chloride

tert-butyl N-[2-(3,4-dichlorophenyl)-1-(methylamino)pent-4-en-2-yl]-N-methylcarbamate;tert-butyl N-[2-(3,4-dichlorophenyl)-1-[methyl(propanoyl)amino]pent-4-en-2-yl]-N-methylcarbamate;propanoyl chloride (PubChem CID 160785480) has the molecular formula C42H61Cl5N4O6 and a molecular weight of 895.24 g/mol. Its IUPAC name is tert-butyl N-[2-(3,4-dichlorophenyl)-1-(methylamino)pent-4-en-2-yl]-N-methylcarbamate;tert-butyl N-[2-(3,4-dichlorophenyl)-1-[methyl(propanoyl)amino]pent-4-en-2-yl]-N-methylcarbamate;propanoyl chloride.

Molecular Properties

Compound Nametert-butyl N-[2-(3,4-dichlorophenyl)-1-(methylamino)pent-4-en-2-yl]-N-methylcarbamate;tert-butyl N-[2-(3,4-dichlorophenyl)-1-[methyl(propanoyl)amino]pent-4-en-2-yl]-N-methylcarbamate;propanoyl chloride
PubChem CID160785480
Molecular FormulaC42H61Cl5N4O6
Molecular Weight895.24 g/mol
Exact Mass892.30
IUPAC Nametert-butyl N-[2-(3,4-dichlorophenyl)-1-(methylamino)pent-4-en-2-yl]-N-methylcarbamate;tert-butyl N-[2-(3,4-dichlorophenyl)-1-[methyl(propanoyl)amino]pent-4-en-2-yl]-N-methylcarbamate;propanoyl chloride
SMILESC=CCC(CN(C)C(=O)CC)(c1ccc(Cl)c(Cl)c1)N(C)C(=O)OC(C)(C)C.C=CCC(CNC)(c1ccc(Cl)c(Cl)c1)N(C)C(=O)OC(C)(C)C.CCC(=O)Cl
InChIInChI=1S/C21H30Cl2N2O3.C18H26Cl2N2O2.C3H5ClO/c1-8-12-21(14-24(6)18(26)9-2,15-10-11-16(22)17(23)13-15)25(7)19(27)28-20(3,4)5;1-7-10-18(12-21-5,13-8-9-14(19)15(20)11-13)22(6)16(23)24-17(2,3)4;1-2-3(4)5/h8,10-11,13H,1,9,12,14H2,2-7H3;7-9,11,21H,1,10,12H2,2-6H3;2H2,1H3
InChIKeySBDLIPCWIVBZOL-UHFFFAOYSA-N
XLogP11.51
TPSA108.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500895.24
LogP ≤ 511.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(3,4-dichlorophenyl)-1-(methylamino)pent-4-en-2-yl]-N-methylcarbamate;tert-butyl N-[2-(3,4-dichlorophenyl)-1-[methyl(propanoyl)amino]pent-4-en-2-yl]-N-methylcarbamate;propanoyl chloride?
The IUPAC name of tert-butyl N-[2-(3,4-dichlorophenyl)-1-(methylamino)pent-4-en-2-yl]-N-methylcarbamate;tert-butyl N-[2-(3,4-dichlorophenyl)-1-[methyl(propanoyl)amino]pent-4-en-2-yl]-N-methylcarbamate;propanoyl chloride (CID 160785480) is tert-butyl N-[2-(3,4-dichlorophenyl)-1-(methylamino)pent-4-en-2-yl]-N-methylcarbamate;tert-butyl N-[2-(3,4-dichlorophenyl)-1-[methyl(propanoyl)amino]pent-4-en-2-yl]-N-methylcarbamate;propanoyl chloride.
What is the SMILES notation for tert-butyl N-[2-(3,4-dichlorophenyl)-1-(methylamino)pent-4-en-2-yl]-N-methylcarbamate;tert-butyl N-[2-(3,4-dichlorophenyl)-1-[methyl(propanoyl)amino]pent-4-en-2-yl]-N-methylcarbamate;propanoyl chloride?
The canonical SMILES for tert-butyl N-[2-(3,4-dichlorophenyl)-1-(methylamino)pent-4-en-2-yl]-N-methylcarbamate;tert-butyl N-[2-(3,4-dichlorophenyl)-1-[methyl(propanoyl)amino]pent-4-en-2-yl]-N-methylcarbamate;propanoyl chloride is C=CCC(CN(C)C(=O)CC)(c1ccc(Cl)c(Cl)c1)N(C)C(=O)OC(C)(C)C.C=CCC(CNC)(c1ccc(Cl)c(Cl)c1)N(C)C(=O)OC(C)(C)C.CCC(=O)Cl.
What is the InChIKey of tert-butyl N-[2-(3,4-dichlorophenyl)-1-(methylamino)pent-4-en-2-yl]-N-methylcarbamate;tert-butyl N-[2-(3,4-dichlorophenyl)-1-[methyl(propanoyl)amino]pent-4-en-2-yl]-N-methylcarbamate;propanoyl chloride?
The InChIKey is SBDLIPCWIVBZOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30Cl2N2O3.C18H26Cl2N2O2.C3H5ClO/c1-8-12-21(14-24(6)18(26)9-2,15-10-11-16(22)17(23)13-15)25(7)19(27)28-20(3,4)5;1-7-10-18(12-21-5,13-8-9-14(19)15(20)11-13)22(6)16(23)24-17(2,3)4;1-2-3(4)5/h8,10-11,13H,1,9,12,14H2,2-7H3;7-9,11,21H,1,10,12H2,2-6H3;2H2,1H3.
What are the key properties of tert-butyl N-[2-(3,4-dichlorophenyl)-1-(methylamino)pent-4-en-2-yl]-N-methylcarbamate;tert-butyl N-[2-(3,4-dichlorophenyl)-1-[methyl(propanoyl)amino]pent-4-en-2-yl]-N-methylcarbamate;propanoyl chloride?
tert-butyl N-[2-(3,4-dichlorophenyl)-1-(methylamino)pent-4-en-2-yl]-N-methylcarbamate;tert-butyl N-[2-(3,4-dichlorophenyl)-1-[methyl(propanoyl)amino]pent-4-en-2-yl]-N-methylcarbamate;propanoyl chloride has a molecular weight of 895.24 g/mol, XLogP of 11.51, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(3,4-dichlorophenyl)-1-(methylamino)pent-4-en-2-yl]-N-methylcarbamate;tert-butyl N-[2-(3,4-dichlorophenyl)-1-[methyl(propanoyl)amino]pent-4-en-2-yl]-N-methylcarbamate;propanoyl chloride is sourced from PubChem (CID 160785480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).