cumene;methyl 3-[[3,3-dimethyl-2-[3-(methylamino)prop-1-en-2-ylamino]butanoyl]-methylamino]-5-methylbenzoate

C29H43N3O3 — CID 143024090

IUPACcumene;methyl 3-[[3,3-dimethyl-2-[3-(methylamino)prop-1-en-2-ylamino]butanoyl]-methylamino]-5-methylbenzoate
SMILESC=C(CNC)NC(C(=O)N(C)c1cc(C)cc(C(=O)OC)c1)C(C)(C)C.CC(C)c1ccccc1
InChIInChI=1S/C20H31N3O3.C9H12/c1-13-9-15(19(25)26-8)11-16(10-13)23(7)18(24)17(20(3,4)5)22-14(2)12-21-6;1-8(2)9-6-4-3-5-7-9/h9-11,17,21-22H,2,12H2,1,3-8H3;3-8H,1-2H3
InChIKeyAWHVBRHNACKKLP-UHFFFAOYSA-N
MW481.68 g/mol
LogP5.29
Rot. Bonds8

About cumene;methyl 3-[[3,3-dimethyl-2-[3-(methylamino)prop-1-en-2-ylamino]butanoyl]-methylamino]-5-methylbenzoate

cumene;methyl 3-[[3,3-dimethyl-2-[3-(methylamino)prop-1-en-2-ylamino]butanoyl]-methylamino]-5-methylbenzoate (PubChem CID 143024090) has the molecular formula C29H43N3O3 and a molecular weight of 481.68 g/mol. Its IUPAC name is cumene;methyl 3-[[3,3-dimethyl-2-[3-(methylamino)prop-1-en-2-ylamino]butanoyl]-methylamino]-5-methylbenzoate.

Molecular Properties

Compound Namecumene;methyl 3-[[3,3-dimethyl-2-[3-(methylamino)prop-1-en-2-ylamino]butanoyl]-methylamino]-5-methylbenzoate
PubChem CID143024090
Molecular FormulaC29H43N3O3
Molecular Weight481.68 g/mol
Exact Mass481.33
IUPAC Namecumene;methyl 3-[[3,3-dimethyl-2-[3-(methylamino)prop-1-en-2-ylamino]butanoyl]-methylamino]-5-methylbenzoate
SMILESC=C(CNC)NC(C(=O)N(C)c1cc(C)cc(C(=O)OC)c1)C(C)(C)C.CC(C)c1ccccc1
InChIInChI=1S/C20H31N3O3.C9H12/c1-13-9-15(19(25)26-8)11-16(10-13)23(7)18(24)17(20(3,4)5)22-14(2)12-21-6;1-8(2)9-6-4-3-5-7-9/h9-11,17,21-22H,2,12H2,1,3-8H3;3-8H,1-2H3
InChIKeyAWHVBRHNACKKLP-UHFFFAOYSA-N
XLogP5.29
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.68
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze cumene;methyl 3-[[3,3-dimethyl-2-[3-(methylamino)prop-1-en-2-ylamino]butanoyl]-methylamino]-5-methylbenzoate with MolForge

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Related Compounds

cumene;ethyl 2-[(E)-4-[[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoxy]acetate;propane
CID 142813935
3-methoxycarbonyl-5-methylbenzoic acid
CID 7210836
methyl 3-(2-phenylpropylamino)benzoate
CID 43321749
N-(2,2-dimethyl-1-phenylpropyl)-2-(methylamino)acetamide
CID 43705369
methyl 3-methyl-5-(2-propan-2-ylphenyl)benzoate
CID 70085753
methyl 5-(methylamino)-2-[[2-(methylamino)acetyl]amino]-5-oxopentanoate;toluene
CID 177315880
dimethyl 5-(N-phenylanilino)benzene-1,3-dicarboxylate
CID 132511760
methyl 2-[[2-(methylamino)acetyl]amino]-2-phenylacetate
CID 23654473
[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 3,5-dimethylbenzoate
CID 8535856
methyl 3-[chloro-(2-iodo-2-phenylacetyl)amino]benzoate
CID 140627993
methyl 3-(ethylamino)-5-methylbenzoate
CID 58789800
dimethyl 5-[2-[ethyl(methyl)amino]-2-phenylacetyl]oxybenzene-1,3-dicarboxylate
CID 56582607

Frequently Asked Questions

What is the IUPAC name of cumene;methyl 3-[[3,3-dimethyl-2-[3-(methylamino)prop-1-en-2-ylamino]butanoyl]-methylamino]-5-methylbenzoate?
The IUPAC name of cumene;methyl 3-[[3,3-dimethyl-2-[3-(methylamino)prop-1-en-2-ylamino]butanoyl]-methylamino]-5-methylbenzoate (CID 143024090) is cumene;methyl 3-[[3,3-dimethyl-2-[3-(methylamino)prop-1-en-2-ylamino]butanoyl]-methylamino]-5-methylbenzoate.
What is the SMILES notation for cumene;methyl 3-[[3,3-dimethyl-2-[3-(methylamino)prop-1-en-2-ylamino]butanoyl]-methylamino]-5-methylbenzoate?
The canonical SMILES for cumene;methyl 3-[[3,3-dimethyl-2-[3-(methylamino)prop-1-en-2-ylamino]butanoyl]-methylamino]-5-methylbenzoate is C=C(CNC)NC(C(=O)N(C)c1cc(C)cc(C(=O)OC)c1)C(C)(C)C.CC(C)c1ccccc1.
What is the InChIKey of cumene;methyl 3-[[3,3-dimethyl-2-[3-(methylamino)prop-1-en-2-ylamino]butanoyl]-methylamino]-5-methylbenzoate?
The InChIKey is AWHVBRHNACKKLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3.C9H12/c1-13-9-15(19(25)26-8)11-16(10-13)23(7)18(24)17(20(3,4)5)22-14(2)12-21-6;1-8(2)9-6-4-3-5-7-9/h9-11,17,21-22H,2,12H2,1,3-8H3;3-8H,1-2H3.
What are the key properties of cumene;methyl 3-[[3,3-dimethyl-2-[3-(methylamino)prop-1-en-2-ylamino]butanoyl]-methylamino]-5-methylbenzoate?
cumene;methyl 3-[[3,3-dimethyl-2-[3-(methylamino)prop-1-en-2-ylamino]butanoyl]-methylamino]-5-methylbenzoate has a molecular weight of 481.68 g/mol, XLogP of 5.29, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cumene;methyl 3-[[3,3-dimethyl-2-[3-(methylamino)prop-1-en-2-ylamino]butanoyl]-methylamino]-5-methylbenzoate is sourced from PubChem (CID 143024090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).