methyl 3-[[butyl(methyl)carbamoyl]amino]-4-chlorobenzoate

C14H19ClN2O3 — CID 108990819

IUPACmethyl 3-[[butyl(methyl)carbamoyl]amino]-4-chlorobenzoate
SMILESCCCCN(C)C(=O)Nc1cc(C(=O)OC)ccc1Cl
InChIInChI=1S/C14H19ClN2O3/c1-4-5-8-17(2)14(19)16-12-9-10(13(18)20-3)6-7-11(12)15/h6-7,9H,4-5,8H2,1-3H3,(H,16,19)
InChIKeyYPGHUHATBHUFQI-UHFFFAOYSA-N
MW298.77 g/mol
LogP3.39
Rot. Bonds5

About methyl 3-[[butyl(methyl)carbamoyl]amino]-4-chlorobenzoate

methyl 3-[[butyl(methyl)carbamoyl]amino]-4-chlorobenzoate (PubChem CID 108990819) has the molecular formula C14H19ClN2O3 and a molecular weight of 298.77 g/mol. Its IUPAC name is methyl 3-[[butyl(methyl)carbamoyl]amino]-4-chlorobenzoate.

Molecular Properties

Compound Namemethyl 3-[[butyl(methyl)carbamoyl]amino]-4-chlorobenzoate
PubChem CID108990819
Molecular FormulaC14H19ClN2O3
Molecular Weight298.77 g/mol
Exact Mass298.11
IUPAC Namemethyl 3-[[butyl(methyl)carbamoyl]amino]-4-chlorobenzoate
SMILESCCCCN(C)C(=O)Nc1cc(C(=O)OC)ccc1Cl
InChIInChI=1S/C14H19ClN2O3/c1-4-5-8-17(2)14(19)16-12-9-10(13(18)20-3)6-7-11(12)15/h6-7,9H,4-5,8H2,1-3H3,(H,16,19)
InChIKeyYPGHUHATBHUFQI-UHFFFAOYSA-N
XLogP3.39
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[butyl(methyl)carbamoyl]amino]-4-chlorobenzoic acid
CID 61186039
methyl 3-[3-[acetyl(butyl)amino]propanoylamino]-4-chlorobenzoate
CID 113115860
methyl 3-[[4-[butyl(methyl)amino]pyridine-2-carbonyl]amino]-4-chlorobenzoate
CID 109217873
methyl 4-chloro-3-[[2-(dipropylamino)-2-oxoacetyl]amino]benzoate
CID 108986502
methyl 3-[[6-[butyl(methyl)carbamoyl]pyridazin-3-yl]amino]-4-chlorobenzoate
CID 109125728
methyl 2-[[butyl(methyl)carbamoyl]amino]benzoate
CID 3539117
methyl 4-chloro-3-[2-(dimethylamino)ethylcarbamoylamino]benzoate
CID 108988233
methyl 3-[3-[acetyl(propyl)amino]propanoylamino]-4-chlorobenzoate
CID 113115063
methyl 4-chloro-3-[[2-[3-(dimethylamino)propylamino]acetyl]amino]benzoate
CID 108995150
methyl 3-[[3-(dimethylamino)propyl-methylcarbamoyl]amino]-4-propan-2-yloxybenzoate
CID 75449805
methyl 3-[[6-[butyl(methyl)amino]pyrimidin-4-yl]amino]-4-chlorobenzoate
CID 112864253
methyl 3-[[2-(butanoylamino)acetyl]amino]-4-chlorobenzoate
CID 112999994

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[butyl(methyl)carbamoyl]amino]-4-chlorobenzoate?
The IUPAC name of methyl 3-[[butyl(methyl)carbamoyl]amino]-4-chlorobenzoate (CID 108990819) is methyl 3-[[butyl(methyl)carbamoyl]amino]-4-chlorobenzoate.
What is the SMILES notation for methyl 3-[[butyl(methyl)carbamoyl]amino]-4-chlorobenzoate?
The canonical SMILES for methyl 3-[[butyl(methyl)carbamoyl]amino]-4-chlorobenzoate is CCCCN(C)C(=O)Nc1cc(C(=O)OC)ccc1Cl.
What is the InChIKey of methyl 3-[[butyl(methyl)carbamoyl]amino]-4-chlorobenzoate?
The InChIKey is YPGHUHATBHUFQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3/c1-4-5-8-17(2)14(19)16-12-9-10(13(18)20-3)6-7-11(12)15/h6-7,9H,4-5,8H2,1-3H3,(H,16,19).
What are the key properties of methyl 3-[[butyl(methyl)carbamoyl]amino]-4-chlorobenzoate?
methyl 3-[[butyl(methyl)carbamoyl]amino]-4-chlorobenzoate has a molecular weight of 298.77 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[butyl(methyl)carbamoyl]amino]-4-chlorobenzoate is sourced from PubChem (CID 108990819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).