tert-butyl 2-amino-4-[[2-(3,4-dichlorophenyl)-4-(dimethylamino)butyl]amino]butanoate

C20H33Cl2N3O2 — CID 68882033

IUPACtert-butyl 2-amino-4-[[2-(3,4-dichlorophenyl)-4-(dimethylamino)butyl]amino]butanoate
SMILESCN(C)CCC(CNCCC(N)C(=O)OC(C)(C)C)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H33Cl2N3O2/c1-20(2,3)27-19(26)18(23)8-10-24-13-15(9-11-25(4)5)14-6-7-16(21)17(22)12-14/h6-7,12,15,18,24H,8-11,13,23H2,1-5H3
InChIKeyHNWHTCWATRDMAK-UHFFFAOYSA-N
MW418.41 g/mol
LogP3.68
Rot. Bonds10

About tert-butyl 2-amino-4-[[2-(3,4-dichlorophenyl)-4-(dimethylamino)butyl]amino]butanoate

tert-butyl 2-amino-4-[[2-(3,4-dichlorophenyl)-4-(dimethylamino)butyl]amino]butanoate (PubChem CID 68882033) has the molecular formula C20H33Cl2N3O2 and a molecular weight of 418.41 g/mol. Its IUPAC name is tert-butyl 2-amino-4-[[2-(3,4-dichlorophenyl)-4-(dimethylamino)butyl]amino]butanoate.

Molecular Properties

Compound Nametert-butyl 2-amino-4-[[2-(3,4-dichlorophenyl)-4-(dimethylamino)butyl]amino]butanoate
PubChem CID68882033
Molecular FormulaC20H33Cl2N3O2
Molecular Weight418.41 g/mol
Exact Mass417.19
IUPAC Nametert-butyl 2-amino-4-[[2-(3,4-dichlorophenyl)-4-(dimethylamino)butyl]amino]butanoate
SMILESCN(C)CCC(CNCCC(N)C(=O)OC(C)(C)C)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H33Cl2N3O2/c1-20(2,3)27-19(26)18(23)8-10-24-13-15(9-11-25(4)5)14-6-7-16(21)17(22)12-14/h6-7,12,15,18,24H,8-11,13,23H2,1-5H3
InChIKeyHNWHTCWATRDMAK-UHFFFAOYSA-N
XLogP3.68
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.41
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-(3,4-dichlorophenyl)-5-hydroxyhexyl]carbamate
CID 57151426
(3R,4R)-3-amino-4-(3,4-dichlorophenyl)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 29416345
tert-butyl N-[3-[[2-(3,4-dichlorophenyl)-4-(dimethylamino)butyl]-(naphthalene-1-carbonyl)amino]propyl]carbamate
CID 22054682
tert-butyl 2-amino-3-(3,4-dichlorophenyl)propanoate
CID 83226012
tert-butyl N-[2-(3,4-dichlorophenyl)-4-oxobutyl]-N-methylcarbamate
CID 22452656
tert-butyl 2-amino-4-(2,5-dichlorophenyl)-4-oxobutanoate
CID 83226474
tert-butyl N-[1-(3,4-dichlorophenyl)-2-oxoethyl]carbamate
CID 147574745
3-(3,4-dichlorophenyl)-3-hydrazinyl-N,N-dimethylpropan-1-amine
CID 105259260
tert-butyl (2R)-2-amino-3-(2,5-dichlorophenyl)propanoate
CID 167733258
(2R)-2-(3,4-dichlorophenyl)-2-[2-(dimethylamino)ethylamino]acetic acid
CID 51891388
tert-butyl N-[(1S)-1-(3,4-dichlorophenyl)-3-hydroxypropyl]carbamate
CID 27281740
methyl 2-(3,4-dichlorophenyl)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetate
CID 169115979

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-amino-4-[[2-(3,4-dichlorophenyl)-4-(dimethylamino)butyl]amino]butanoate?
The IUPAC name of tert-butyl 2-amino-4-[[2-(3,4-dichlorophenyl)-4-(dimethylamino)butyl]amino]butanoate (CID 68882033) is tert-butyl 2-amino-4-[[2-(3,4-dichlorophenyl)-4-(dimethylamino)butyl]amino]butanoate.
What is the SMILES notation for tert-butyl 2-amino-4-[[2-(3,4-dichlorophenyl)-4-(dimethylamino)butyl]amino]butanoate?
The canonical SMILES for tert-butyl 2-amino-4-[[2-(3,4-dichlorophenyl)-4-(dimethylamino)butyl]amino]butanoate is CN(C)CCC(CNCCC(N)C(=O)OC(C)(C)C)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of tert-butyl 2-amino-4-[[2-(3,4-dichlorophenyl)-4-(dimethylamino)butyl]amino]butanoate?
The InChIKey is HNWHTCWATRDMAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33Cl2N3O2/c1-20(2,3)27-19(26)18(23)8-10-24-13-15(9-11-25(4)5)14-6-7-16(21)17(22)12-14/h6-7,12,15,18,24H,8-11,13,23H2,1-5H3.
What are the key properties of tert-butyl 2-amino-4-[[2-(3,4-dichlorophenyl)-4-(dimethylamino)butyl]amino]butanoate?
tert-butyl 2-amino-4-[[2-(3,4-dichlorophenyl)-4-(dimethylamino)butyl]amino]butanoate has a molecular weight of 418.41 g/mol, XLogP of 3.68, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-amino-4-[[2-(3,4-dichlorophenyl)-4-(dimethylamino)butyl]amino]butanoate is sourced from PubChem (CID 68882033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).