ethyl 4-[2-(1-methylpyrrol-2-yl)ethylcarbamoylamino]benzoate;molecular hydrogen

C17H25N3O3 — CID 143182989

IUPACethyl 4-[2-(1-methylpyrrol-2-yl)ethylcarbamoylamino]benzoate;molecular hydrogen
SMILESCCOC(=O)c1ccc(NC(=O)NCCc2cccn2C)cc1.[H][H].[H][H]
InChIInChI=1S/C17H21N3O3.2H2/c1-3-23-16(21)13-6-8-14(9-7-13)19-17(22)18-11-10-15-5-4-12-20(15)2;;/h4-9,12H,3,10-11H2,1-2H3,(H2,18,19,22);2*1H
InChIKeyIZSIMKVBCRJLJV-UHFFFAOYSA-N
MW319.41 g/mol
LogP3.06
Rot. Bonds6

About ethyl 4-[2-(1-methylpyrrol-2-yl)ethylcarbamoylamino]benzoate;molecular hydrogen

ethyl 4-[2-(1-methylpyrrol-2-yl)ethylcarbamoylamino]benzoate;molecular hydrogen (PubChem CID 143182989) has the molecular formula C17H25N3O3 and a molecular weight of 319.41 g/mol. Its IUPAC name is ethyl 4-[2-(1-methylpyrrol-2-yl)ethylcarbamoylamino]benzoate;molecular hydrogen.

Molecular Properties

Compound Nameethyl 4-[2-(1-methylpyrrol-2-yl)ethylcarbamoylamino]benzoate;molecular hydrogen
PubChem CID143182989
Molecular FormulaC17H25N3O3
Molecular Weight319.41 g/mol
Exact Mass319.19
IUPAC Nameethyl 4-[2-(1-methylpyrrol-2-yl)ethylcarbamoylamino]benzoate;molecular hydrogen
SMILESCCOC(=O)c1ccc(NC(=O)NCCc2cccn2C)cc1.[H][H].[H][H]
InChIInChI=1S/C17H21N3O3.2H2/c1-3-23-16(21)13-6-8-14(9-7-13)19-17(22)18-11-10-15-5-4-12-20(15)2;;/h4-9,12H,3,10-11H2,1-2H3,(H2,18,19,22);2*1H
InChIKeyIZSIMKVBCRJLJV-UHFFFAOYSA-N
XLogP3.06
TPSA72.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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ethyl 4-[2-(1H-indol-3-yl)ethylcarbamoylamino]benzoate
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ethyl 4-[(4-phenylphenyl)carbamoylamino]benzoate
CID 108866989
ethyl 4-(benzylcarbamoylamino)benzoate
CID 6457861
ethyl 4-(prop-2-enylcarbamoylamino)benzoate
CID 47146341
ethyl 4-[2-(2-methoxyphenoxy)ethylcarbamoylamino]benzoate
CID 112971489
4-[(4-ethoxycarbonylphenyl)carbamoylamino]benzoic acid
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ethyl 4-(prop-1-en-2-ylcarbamoylamino)benzoate
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(1-methylpyrrol-2-yl)ethylcarbamoylamino]benzoate;molecular hydrogen?
The IUPAC name of ethyl 4-[2-(1-methylpyrrol-2-yl)ethylcarbamoylamino]benzoate;molecular hydrogen (CID 143182989) is ethyl 4-[2-(1-methylpyrrol-2-yl)ethylcarbamoylamino]benzoate;molecular hydrogen.
What is the SMILES notation for ethyl 4-[2-(1-methylpyrrol-2-yl)ethylcarbamoylamino]benzoate;molecular hydrogen?
The canonical SMILES for ethyl 4-[2-(1-methylpyrrol-2-yl)ethylcarbamoylamino]benzoate;molecular hydrogen is CCOC(=O)c1ccc(NC(=O)NCCc2cccn2C)cc1.[H][H].[H][H].
What is the InChIKey of ethyl 4-[2-(1-methylpyrrol-2-yl)ethylcarbamoylamino]benzoate;molecular hydrogen?
The InChIKey is IZSIMKVBCRJLJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3.2H2/c1-3-23-16(21)13-6-8-14(9-7-13)19-17(22)18-11-10-15-5-4-12-20(15)2;;/h4-9,12H,3,10-11H2,1-2H3,(H2,18,19,22);2*1H.
What are the key properties of ethyl 4-[2-(1-methylpyrrol-2-yl)ethylcarbamoylamino]benzoate;molecular hydrogen?
ethyl 4-[2-(1-methylpyrrol-2-yl)ethylcarbamoylamino]benzoate;molecular hydrogen has a molecular weight of 319.41 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(1-methylpyrrol-2-yl)ethylcarbamoylamino]benzoate;molecular hydrogen is sourced from PubChem (CID 143182989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).