methyl 4-[di(propan-2-yl)carbamoyl]-2-(propan-2-ylamino)benzoate

C18H28N2O3 — CID 71195134

IUPACmethyl 4-[di(propan-2-yl)carbamoyl]-2-(propan-2-ylamino)benzoate
SMILESCOC(=O)c1ccc(C(=O)N(C(C)C)C(C)C)cc1NC(C)C
InChIInChI=1S/C18H28N2O3/c1-11(2)19-16-10-14(8-9-15(16)18(22)23-7)17(21)20(12(3)4)13(5)6/h8-13,19H,1-7H3
InChIKeyQJPPJPFTNFBKBA-UHFFFAOYSA-N
MW320.43 g/mol
LogP3.55
Rot. Bonds6

About methyl 4-[di(propan-2-yl)carbamoyl]-2-(propan-2-ylamino)benzoate

methyl 4-[di(propan-2-yl)carbamoyl]-2-(propan-2-ylamino)benzoate (PubChem CID 71195134) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is methyl 4-[di(propan-2-yl)carbamoyl]-2-(propan-2-ylamino)benzoate.

Molecular Properties

Compound Namemethyl 4-[di(propan-2-yl)carbamoyl]-2-(propan-2-ylamino)benzoate
PubChem CID71195134
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Namemethyl 4-[di(propan-2-yl)carbamoyl]-2-(propan-2-ylamino)benzoate
SMILESCOC(=O)c1ccc(C(=O)N(C(C)C)C(C)C)cc1NC(C)C
InChIInChI=1S/C18H28N2O3/c1-11(2)19-16-10-14(8-9-15(16)18(22)23-7)17(21)20(12(3)4)13(5)6/h8-13,19H,1-7H3
InChIKeyQJPPJPFTNFBKBA-UHFFFAOYSA-N
XLogP3.55
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[di(propan-2-yl)carbamoyl]-2-(propan-2-ylamino)benzoate?
The IUPAC name of methyl 4-[di(propan-2-yl)carbamoyl]-2-(propan-2-ylamino)benzoate (CID 71195134) is methyl 4-[di(propan-2-yl)carbamoyl]-2-(propan-2-ylamino)benzoate.
What is the SMILES notation for methyl 4-[di(propan-2-yl)carbamoyl]-2-(propan-2-ylamino)benzoate?
The canonical SMILES for methyl 4-[di(propan-2-yl)carbamoyl]-2-(propan-2-ylamino)benzoate is COC(=O)c1ccc(C(=O)N(C(C)C)C(C)C)cc1NC(C)C.
What is the InChIKey of methyl 4-[di(propan-2-yl)carbamoyl]-2-(propan-2-ylamino)benzoate?
The InChIKey is QJPPJPFTNFBKBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3/c1-11(2)19-16-10-14(8-9-15(16)18(22)23-7)17(21)20(12(3)4)13(5)6/h8-13,19H,1-7H3.
What are the key properties of methyl 4-[di(propan-2-yl)carbamoyl]-2-(propan-2-ylamino)benzoate?
methyl 4-[di(propan-2-yl)carbamoyl]-2-(propan-2-ylamino)benzoate has a molecular weight of 320.43 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[di(propan-2-yl)carbamoyl]-2-(propan-2-ylamino)benzoate is sourced from PubChem (CID 71195134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).