[3-methyl-1-[2-(4-methylphenyl)ethylamino]-1-oxobutan-2-yl]-propylcarbamic acid

C18H28N2O3 — CID 174223212

IUPAC[3-methyl-1-[2-(4-methylphenyl)ethylamino]-1-oxobutan-2-yl]-propylcarbamic acid
SMILESCCCN(C(=O)O)C(C(=O)NCCc1ccc(C)cc1)C(C)C
InChIInChI=1S/C18H28N2O3/c1-5-12-20(18(22)23)16(13(2)3)17(21)19-11-10-15-8-6-14(4)7-9-15/h6-9,13,16H,5,10-12H2,1-4H3,(H,19,21)(H,22,23)
InChIKeyIJZGHDXPTOEXCR-UHFFFAOYSA-N
MW320.43 g/mol
LogP3.07
Rot. Bonds8

About [3-methyl-1-[2-(4-methylphenyl)ethylamino]-1-oxobutan-2-yl]-propylcarbamic acid

[3-methyl-1-[2-(4-methylphenyl)ethylamino]-1-oxobutan-2-yl]-propylcarbamic acid (PubChem CID 174223212) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is [3-methyl-1-[2-(4-methylphenyl)ethylamino]-1-oxobutan-2-yl]-propylcarbamic acid.

Molecular Properties

Compound Name[3-methyl-1-[2-(4-methylphenyl)ethylamino]-1-oxobutan-2-yl]-propylcarbamic acid
PubChem CID174223212
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Name[3-methyl-1-[2-(4-methylphenyl)ethylamino]-1-oxobutan-2-yl]-propylcarbamic acid
SMILESCCCN(C(=O)O)C(C(=O)NCCc1ccc(C)cc1)C(C)C
InChIInChI=1S/C18H28N2O3/c1-5-12-20(18(22)23)16(13(2)3)17(21)19-11-10-15-8-6-14(4)7-9-15/h6-9,13,16H,5,10-12H2,1-4H3,(H,19,21)(H,22,23)
InChIKeyIJZGHDXPTOEXCR-UHFFFAOYSA-N
XLogP3.07
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [3-methyl-1-[2-(4-methylphenyl)ethylamino]-1-oxobutan-2-yl]-propylcarbamic acid?
The IUPAC name of [3-methyl-1-[2-(4-methylphenyl)ethylamino]-1-oxobutan-2-yl]-propylcarbamic acid (CID 174223212) is [3-methyl-1-[2-(4-methylphenyl)ethylamino]-1-oxobutan-2-yl]-propylcarbamic acid.
What is the SMILES notation for [3-methyl-1-[2-(4-methylphenyl)ethylamino]-1-oxobutan-2-yl]-propylcarbamic acid?
The canonical SMILES for [3-methyl-1-[2-(4-methylphenyl)ethylamino]-1-oxobutan-2-yl]-propylcarbamic acid is CCCN(C(=O)O)C(C(=O)NCCc1ccc(C)cc1)C(C)C.
What is the InChIKey of [3-methyl-1-[2-(4-methylphenyl)ethylamino]-1-oxobutan-2-yl]-propylcarbamic acid?
The InChIKey is IJZGHDXPTOEXCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3/c1-5-12-20(18(22)23)16(13(2)3)17(21)19-11-10-15-8-6-14(4)7-9-15/h6-9,13,16H,5,10-12H2,1-4H3,(H,19,21)(H,22,23).
What are the key properties of [3-methyl-1-[2-(4-methylphenyl)ethylamino]-1-oxobutan-2-yl]-propylcarbamic acid?
[3-methyl-1-[2-(4-methylphenyl)ethylamino]-1-oxobutan-2-yl]-propylcarbamic acid has a molecular weight of 320.43 g/mol, XLogP of 3.07, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-1-[2-(4-methylphenyl)ethylamino]-1-oxobutan-2-yl]-propylcarbamic acid is sourced from PubChem (CID 174223212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).