methyl 2-chloro-4-[[methyl(1H-pyrrol-2-ylmethyl)carbamoyl]amino]benzoate

C15H16ClN3O3 — CID 71925099

IUPACmethyl 2-chloro-4-[[methyl(1H-pyrrol-2-ylmethyl)carbamoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)N(C)Cc2ccc[nH]2)cc1Cl
InChIInChI=1S/C15H16ClN3O3/c1-19(9-11-4-3-7-17-11)15(21)18-10-5-6-12(13(16)8-10)14(20)22-2/h3-8,17H,9H2,1-2H3,(H,18,21)
InChIKeyIZWJDQRCDJUFHZ-UHFFFAOYSA-N
MW321.76 g/mol
LogP3.12
Rot. Bonds4

About methyl 2-chloro-4-[[methyl(1H-pyrrol-2-ylmethyl)carbamoyl]amino]benzoate

methyl 2-chloro-4-[[methyl(1H-pyrrol-2-ylmethyl)carbamoyl]amino]benzoate (PubChem CID 71925099) has the molecular formula C15H16ClN3O3 and a molecular weight of 321.76 g/mol. Its IUPAC name is methyl 2-chloro-4-[[methyl(1H-pyrrol-2-ylmethyl)carbamoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-4-[[methyl(1H-pyrrol-2-ylmethyl)carbamoyl]amino]benzoate
PubChem CID71925099
Molecular FormulaC15H16ClN3O3
Molecular Weight321.76 g/mol
Exact Mass321.09
IUPAC Namemethyl 2-chloro-4-[[methyl(1H-pyrrol-2-ylmethyl)carbamoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)N(C)Cc2ccc[nH]2)cc1Cl
InChIInChI=1S/C15H16ClN3O3/c1-19(9-11-4-3-7-17-11)15(21)18-10-5-6-12(13(16)8-10)14(20)22-2/h3-8,17H,9H2,1-2H3,(H,18,21)
InChIKeyIZWJDQRCDJUFHZ-UHFFFAOYSA-N
XLogP3.12
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.76
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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methyl 4-[[(2S)-2-aminopropanoyl]amino]-2-chlorobenzoate
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3-(3,4-dichlorophenyl)-1-[(2-fluorophenyl)methyl]-1-methylurea
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2-chloro-4-[[methyl(3-methylbutyl)carbamoyl]amino]benzoic acid
CID 61429324
methyl 2-fluoro-4-[[methyl-[(2-methylfuran-3-yl)methyl]carbamoyl]amino]benzoate
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1-[(2,3-dichlorophenyl)methyl]-3-(3,4-dimethoxyphenyl)-1-methylurea
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(3-fluorophenyl) 2-chloro-4-(dimethylcarbamoylamino)benzoate
CID 136516548
methyl 2-[methyl(1H-pyrrol-2-ylmethyl)carbamoyl]butanoate
CID 115187934

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-4-[[methyl(1H-pyrrol-2-ylmethyl)carbamoyl]amino]benzoate?
The IUPAC name of methyl 2-chloro-4-[[methyl(1H-pyrrol-2-ylmethyl)carbamoyl]amino]benzoate (CID 71925099) is methyl 2-chloro-4-[[methyl(1H-pyrrol-2-ylmethyl)carbamoyl]amino]benzoate.
What is the SMILES notation for methyl 2-chloro-4-[[methyl(1H-pyrrol-2-ylmethyl)carbamoyl]amino]benzoate?
The canonical SMILES for methyl 2-chloro-4-[[methyl(1H-pyrrol-2-ylmethyl)carbamoyl]amino]benzoate is COC(=O)c1ccc(NC(=O)N(C)Cc2ccc[nH]2)cc1Cl.
What is the InChIKey of methyl 2-chloro-4-[[methyl(1H-pyrrol-2-ylmethyl)carbamoyl]amino]benzoate?
The InChIKey is IZWJDQRCDJUFHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O3/c1-19(9-11-4-3-7-17-11)15(21)18-10-5-6-12(13(16)8-10)14(20)22-2/h3-8,17H,9H2,1-2H3,(H,18,21).
What are the key properties of methyl 2-chloro-4-[[methyl(1H-pyrrol-2-ylmethyl)carbamoyl]amino]benzoate?
methyl 2-chloro-4-[[methyl(1H-pyrrol-2-ylmethyl)carbamoyl]amino]benzoate has a molecular weight of 321.76 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-4-[[methyl(1H-pyrrol-2-ylmethyl)carbamoyl]amino]benzoate is sourced from PubChem (CID 71925099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).