2-methylpropyl N-[4-amino-1-(3,4-dimethylanilino)-1,4-dioxobutan-2-yl]carbamate

C17H25N3O4 — CID 3127214

IUPAC2-methylpropyl N-[4-amino-1-(3,4-dimethylanilino)-1,4-dioxobutan-2-yl]carbamate
SMILESCc1ccc(NC(=O)C(CC(N)=O)NC(=O)OCC(C)C)cc1C
InChIInChI=1S/C17H25N3O4/c1-10(2)9-24-17(23)20-14(8-15(18)21)16(22)19-13-6-5-11(3)12(4)7-13/h5-7,10,14H,8-9H2,1-4H3,(H2,18,21)(H,19,22)(H,20,23)
InChIKeyZWTVNXCELVJVAB-UHFFFAOYSA-N
MW335.40 g/mol
LogP1.87
Rot. Bonds7

About 2-methylpropyl N-[4-amino-1-(3,4-dimethylanilino)-1,4-dioxobutan-2-yl]carbamate

2-methylpropyl N-[4-amino-1-(3,4-dimethylanilino)-1,4-dioxobutan-2-yl]carbamate (PubChem CID 3127214) has the molecular formula C17H25N3O4 and a molecular weight of 335.40 g/mol. Its IUPAC name is 2-methylpropyl N-[4-amino-1-(3,4-dimethylanilino)-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

Compound Name2-methylpropyl N-[4-amino-1-(3,4-dimethylanilino)-1,4-dioxobutan-2-yl]carbamate
PubChem CID3127214
Molecular FormulaC17H25N3O4
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC Name2-methylpropyl N-[4-amino-1-(3,4-dimethylanilino)-1,4-dioxobutan-2-yl]carbamate
SMILESCc1ccc(NC(=O)C(CC(N)=O)NC(=O)OCC(C)C)cc1C
InChIInChI=1S/C17H25N3O4/c1-10(2)9-24-17(23)20-14(8-15(18)21)16(22)19-13-6-5-11(3)12(4)7-13/h5-7,10,14H,8-9H2,1-4H3,(H2,18,21)(H,19,22)(H,20,23)
InChIKeyZWTVNXCELVJVAB-UHFFFAOYSA-N
XLogP1.87
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-methylpropyl N-[4-amino-1-(3,4-dimethylanilino)-1,4-dioxobutan-2-yl]carbamate with MolForge

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Related Compounds

benzyl N-[(2R)-1-(3,4-dimethylanilino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 7298999
4-amino-N-(3,4-dimethylphenyl)-2-methyl-4-sulfanylidenebutanamide
CID 82119335
ethyl N-[1-(3,4-dimethylanilino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 42958750
2-amino-N-(3,4-dimethylphenyl)-3-methoxypropanamide
CID 81081537
(2S)-2-(carbamoylamino)-N-(3,4-dimethylphenyl)-3-methylbutanamide
CID 34977565
2-methylpropyl N-[4-amino-1-(3-methoxypropylamino)-1,4-dioxobutan-2-yl]carbamate
CID 4223405
(2R)-2-(carbamoylamino)-N-(3,4-dimethylphenyl)-4-methylsulfanylbutanamide
CID 9416153
N-(3,4-dimethylphenyl)-3-(ethylamino)-2-methylpropanamide
CID 62852690
methyl 2-[(3,4-dimethylphenyl)carbamoylamino]-4-methylpentanoate
CID 3570816
N-[3-[[4-amino-4-oxo-2-[(2-sulfanylacetyl)amino]butanoyl]amino]phenyl]-2-[(2-sulfanylacetyl)amino]butanediamide
CID 132943204
tert-butyl N-[(2R)-1-(4-bromo-3-methylanilino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 165404735
2,5-diamino-N-(3,4-dimethylphenyl)-3-methylpentanamide
CID 123210536

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[4-amino-1-(3,4-dimethylanilino)-1,4-dioxobutan-2-yl]carbamate?
The IUPAC name of 2-methylpropyl N-[4-amino-1-(3,4-dimethylanilino)-1,4-dioxobutan-2-yl]carbamate (CID 3127214) is 2-methylpropyl N-[4-amino-1-(3,4-dimethylanilino)-1,4-dioxobutan-2-yl]carbamate.
What is the SMILES notation for 2-methylpropyl N-[4-amino-1-(3,4-dimethylanilino)-1,4-dioxobutan-2-yl]carbamate?
The canonical SMILES for 2-methylpropyl N-[4-amino-1-(3,4-dimethylanilino)-1,4-dioxobutan-2-yl]carbamate is Cc1ccc(NC(=O)C(CC(N)=O)NC(=O)OCC(C)C)cc1C.
What is the InChIKey of 2-methylpropyl N-[4-amino-1-(3,4-dimethylanilino)-1,4-dioxobutan-2-yl]carbamate?
The InChIKey is ZWTVNXCELVJVAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O4/c1-10(2)9-24-17(23)20-14(8-15(18)21)16(22)19-13-6-5-11(3)12(4)7-13/h5-7,10,14H,8-9H2,1-4H3,(H2,18,21)(H,19,22)(H,20,23).
What are the key properties of 2-methylpropyl N-[4-amino-1-(3,4-dimethylanilino)-1,4-dioxobutan-2-yl]carbamate?
2-methylpropyl N-[4-amino-1-(3,4-dimethylanilino)-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 335.40 g/mol, XLogP of 1.87, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-[4-amino-1-(3,4-dimethylanilino)-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 3127214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).