methyl 3-(dimethylamino)-4-(3-methylbutylcarbamoylamino)benzoate

C16H25N3O3 — CID 99795845

IUPACmethyl 3-(dimethylamino)-4-(3-methylbutylcarbamoylamino)benzoate
SMILESCOC(=O)c1ccc(NC(=O)NCCC(C)C)c(N(C)C)c1
InChIInChI=1S/C16H25N3O3/c1-11(2)8-9-17-16(21)18-13-7-6-12(15(20)22-5)10-14(13)19(3)4/h6-7,10-11H,8-9H2,1-5H3,(H2,17,18,21)
InChIKeyKZHWVJXBUALGBJ-UHFFFAOYSA-N
MW307.39 g/mol
LogP2.71
Rot. Bonds6

About methyl 3-(dimethylamino)-4-(3-methylbutylcarbamoylamino)benzoate

methyl 3-(dimethylamino)-4-(3-methylbutylcarbamoylamino)benzoate (PubChem CID 99795845) has the molecular formula C16H25N3O3 and a molecular weight of 307.39 g/mol. Its IUPAC name is methyl 3-(dimethylamino)-4-(3-methylbutylcarbamoylamino)benzoate.

Molecular Properties

Compound Namemethyl 3-(dimethylamino)-4-(3-methylbutylcarbamoylamino)benzoate
PubChem CID99795845
Molecular FormulaC16H25N3O3
Molecular Weight307.39 g/mol
Exact Mass307.19
IUPAC Namemethyl 3-(dimethylamino)-4-(3-methylbutylcarbamoylamino)benzoate
SMILESCOC(=O)c1ccc(NC(=O)NCCC(C)C)c(N(C)C)c1
InChIInChI=1S/C16H25N3O3/c1-11(2)8-9-17-16(21)18-13-7-6-12(15(20)22-5)10-14(13)19(3)4/h6-7,10-11H,8-9H2,1-5H3,(H2,17,18,21)
InChIKeyKZHWVJXBUALGBJ-UHFFFAOYSA-N
XLogP2.71
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(dimethylamino)-4-[(2-methyl-3-pyrazol-1-ylpropyl)carbamoylamino]benzoate
CID 102562954
methyl 3-(dimethylamino)-4-[[3-(methoxymethyl)phenyl]methylcarbamoylamino]benzoate
CID 99795846
3-fluoro-4-(3-methylbutylcarbamoylamino)benzoic acid
CID 63189885
1-(5-acetyl-2-methylphenyl)-3-(3-methylbutyl)urea
CID 110618442
methyl 4-chloro-3-[2-(dimethylamino)ethylcarbamoylamino]benzoate
CID 108988233
4-bromo-3-(3-methylbutylcarbamoylamino)benzoic acid
CID 114003998
1-(4-amino-2-chlorophenyl)-3-(3-methylbutyl)urea
CID 127574183
methyl 3-[acetyl-[3-(3-methylbutylamino)-3-oxopropyl]amino]-4-chlorobenzoate
CID 113131614
3-[3-[[2-(dimethylamino)-4-methoxycarbonylphenyl]carbamoylamino]phenyl]propanoic acid
CID 122091291
N,N-dimethyl-2-[2-(3-methylbutylcarbamoylamino)phenyl]acetamide
CID 60576974
1-(2-ethoxy-4-fluorophenyl)-3-(3-methylbutyl)urea
CID 47237901
dimethyl 2-(3-oxobutylcarbamoylamino)benzene-1,4-dicarboxylate
CID 108895118

Frequently Asked Questions

What is the IUPAC name of methyl 3-(dimethylamino)-4-(3-methylbutylcarbamoylamino)benzoate?
The IUPAC name of methyl 3-(dimethylamino)-4-(3-methylbutylcarbamoylamino)benzoate (CID 99795845) is methyl 3-(dimethylamino)-4-(3-methylbutylcarbamoylamino)benzoate.
What is the SMILES notation for methyl 3-(dimethylamino)-4-(3-methylbutylcarbamoylamino)benzoate?
The canonical SMILES for methyl 3-(dimethylamino)-4-(3-methylbutylcarbamoylamino)benzoate is COC(=O)c1ccc(NC(=O)NCCC(C)C)c(N(C)C)c1.
What is the InChIKey of methyl 3-(dimethylamino)-4-(3-methylbutylcarbamoylamino)benzoate?
The InChIKey is KZHWVJXBUALGBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3/c1-11(2)8-9-17-16(21)18-13-7-6-12(15(20)22-5)10-14(13)19(3)4/h6-7,10-11H,8-9H2,1-5H3,(H2,17,18,21).
What are the key properties of methyl 3-(dimethylamino)-4-(3-methylbutylcarbamoylamino)benzoate?
methyl 3-(dimethylamino)-4-(3-methylbutylcarbamoylamino)benzoate has a molecular weight of 307.39 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(dimethylamino)-4-(3-methylbutylcarbamoylamino)benzoate is sourced from PubChem (CID 99795845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).