[2-carbamoyl-4-(propan-2-ylamino)phenyl]methyl 2-methylpropanoate;2,4-dimethylpentane

C22H38N2O3 — CID 178048174

IUPAC[2-carbamoyl-4-(propan-2-ylamino)phenyl]methyl 2-methylpropanoate;2,4-dimethylpentane
SMILESCC(C)CC(C)C.CC(C)Nc1ccc(COC(=O)C(C)C)c(C(N)=O)c1
InChIInChI=1S/C15H22N2O3.C7H16/c1-9(2)15(19)20-8-11-5-6-12(17-10(3)4)7-13(11)14(16)18;1-6(2)5-7(3)4/h5-7,9-10,17H,8H2,1-4H3,(H2,16,18);6-7H,5H2,1-4H3
InChIKeyNMDIYFKMPGTMML-UHFFFAOYSA-N
MW378.56 g/mol
LogP4.99
Rot. Bonds8

About [2-carbamoyl-4-(propan-2-ylamino)phenyl]methyl 2-methylpropanoate;2,4-dimethylpentane

[2-carbamoyl-4-(propan-2-ylamino)phenyl]methyl 2-methylpropanoate;2,4-dimethylpentane (PubChem CID 178048174) has the molecular formula C22H38N2O3 and a molecular weight of 378.56 g/mol. Its IUPAC name is [2-carbamoyl-4-(propan-2-ylamino)phenyl]methyl 2-methylpropanoate;2,4-dimethylpentane.

Molecular Properties

Compound Name[2-carbamoyl-4-(propan-2-ylamino)phenyl]methyl 2-methylpropanoate;2,4-dimethylpentane
PubChem CID178048174
Molecular FormulaC22H38N2O3
Molecular Weight378.56 g/mol
Exact Mass378.29
IUPAC Name[2-carbamoyl-4-(propan-2-ylamino)phenyl]methyl 2-methylpropanoate;2,4-dimethylpentane
SMILESCC(C)CC(C)C.CC(C)Nc1ccc(COC(=O)C(C)C)c(C(N)=O)c1
InChIInChI=1S/C15H22N2O3.C7H16/c1-9(2)15(19)20-8-11-5-6-12(17-10(3)4)7-13(11)14(16)18;1-6(2)5-7(3)4/h5-7,9-10,17H,8H2,1-4H3,(H2,16,18);6-7H,5H2,1-4H3
InChIKeyNMDIYFKMPGTMML-UHFFFAOYSA-N
XLogP4.99
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.56
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-5-(5-methylhexan-2-ylamino)benzamide
CID 63925139
2-methyl-5-[[(2S,3R)-3-methylpentan-2-yl]amino]benzamide
CID 99821199
2-methyl-5-[[(2R,3R)-3-methylpentan-2-yl]amino]benzamide
CID 99821197
1-[5-(methylamino)-2-(2-methylpropanoyloxymethyl)benzoyl]azetidine-3-carboxylic acid
CID 178048701
[4-(propan-2-ylamino)phenyl]methyl N-(3-methyl-2-oxobutyl)carbamate;[4-(propan-2-ylamino)phenyl]methyl 2-methylpropanoate
CID 162079113
methyl 2-(4-carbamothioyl-3-methylanilino)-4-methylpentanoate
CID 81276026
2-amino-5-[1-(dimethylamino)propan-2-ylamino]benzamide
CID 82950580
4-(2-methylpropyl)-N-propan-2-ylaniline;[4-(propan-2-ylamino)phenyl]methyl 2-methylpropanoate;2-(propan-2-yldisulfanyl)propane;N-propan-2-yl-4-(propan-2-yloxymethyl)aniline
CID 159691693
5-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-fluorobenzamide
CID 61180404
2-ethyl-4-(propan-2-ylamino)phenol
CID 174681793
2-amino-5-(3,3-dimethylbutan-2-ylamino)benzamide
CID 104829686
2-amino-5-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]benzamide
CID 114176569

Frequently Asked Questions

What is the IUPAC name of [2-carbamoyl-4-(propan-2-ylamino)phenyl]methyl 2-methylpropanoate;2,4-dimethylpentane?
The IUPAC name of [2-carbamoyl-4-(propan-2-ylamino)phenyl]methyl 2-methylpropanoate;2,4-dimethylpentane (CID 178048174) is [2-carbamoyl-4-(propan-2-ylamino)phenyl]methyl 2-methylpropanoate;2,4-dimethylpentane.
What is the SMILES notation for [2-carbamoyl-4-(propan-2-ylamino)phenyl]methyl 2-methylpropanoate;2,4-dimethylpentane?
The canonical SMILES for [2-carbamoyl-4-(propan-2-ylamino)phenyl]methyl 2-methylpropanoate;2,4-dimethylpentane is CC(C)CC(C)C.CC(C)Nc1ccc(COC(=O)C(C)C)c(C(N)=O)c1.
What is the InChIKey of [2-carbamoyl-4-(propan-2-ylamino)phenyl]methyl 2-methylpropanoate;2,4-dimethylpentane?
The InChIKey is NMDIYFKMPGTMML-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3.C7H16/c1-9(2)15(19)20-8-11-5-6-12(17-10(3)4)7-13(11)14(16)18;1-6(2)5-7(3)4/h5-7,9-10,17H,8H2,1-4H3,(H2,16,18);6-7H,5H2,1-4H3.
What are the key properties of [2-carbamoyl-4-(propan-2-ylamino)phenyl]methyl 2-methylpropanoate;2,4-dimethylpentane?
[2-carbamoyl-4-(propan-2-ylamino)phenyl]methyl 2-methylpropanoate;2,4-dimethylpentane has a molecular weight of 378.56 g/mol, XLogP of 4.99, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-carbamoyl-4-(propan-2-ylamino)phenyl]methyl 2-methylpropanoate;2,4-dimethylpentane is sourced from PubChem (CID 178048174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).