ethyl 5-[[(2-chlorobenzoyl)amino]carbamoylamino]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C17H19ClN4O4 — CID 2134008

IUPACethyl 5-[[(2-chlorobenzoyl)amino]carbamoylamino]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(NC(=O)NNC(=O)c2ccccc2Cl)c1C
InChIInChI=1S/C17H19ClN4O4/c1-4-26-16(24)13-9(2)14(19-10(13)3)20-17(25)22-21-15(23)11-7-5-6-8-12(11)18/h5-8,19H,4H2,1-3H3,(H,21,23)(H2,20,22,25)
InChIKeyILUHWBISEHCDDA-UHFFFAOYSA-N
MW378.82 g/mol
LogP2.93
Rot. Bonds4

About ethyl 5-[[(2-chlorobenzoyl)amino]carbamoylamino]-2,4-dimethyl-1H-pyrrole-3-carboxylate

ethyl 5-[[(2-chlorobenzoyl)amino]carbamoylamino]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 2134008) has the molecular formula C17H19ClN4O4 and a molecular weight of 378.82 g/mol. Its IUPAC name is ethyl 5-[[(2-chlorobenzoyl)amino]carbamoylamino]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[(2-chlorobenzoyl)amino]carbamoylamino]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID2134008
Molecular FormulaC17H19ClN4O4
Molecular Weight378.82 g/mol
Exact Mass378.11
IUPAC Nameethyl 5-[[(2-chlorobenzoyl)amino]carbamoylamino]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(NC(=O)NNC(=O)c2ccccc2Cl)c1C
InChIInChI=1S/C17H19ClN4O4/c1-4-26-16(24)13-9(2)14(19-10(13)3)20-17(25)22-21-15(23)11-7-5-6-8-12(11)18/h5-8,19H,4H2,1-3H3,(H,21,23)(H2,20,22,25)
InChIKeyILUHWBISEHCDDA-UHFFFAOYSA-N
XLogP2.93
TPSA112.32 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.82
LogP ≤ 52.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[(2-chlorobenzoyl)amino]carbamoylamino]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[[(2-chlorobenzoyl)amino]carbamoylamino]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 2134008) is ethyl 5-[[(2-chlorobenzoyl)amino]carbamoylamino]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[[(2-chlorobenzoyl)amino]carbamoylamino]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[[(2-chlorobenzoyl)amino]carbamoylamino]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(NC(=O)NNC(=O)c2ccccc2Cl)c1C.
What is the InChIKey of ethyl 5-[[(2-chlorobenzoyl)amino]carbamoylamino]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is ILUHWBISEHCDDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O4/c1-4-26-16(24)13-9(2)14(19-10(13)3)20-17(25)22-21-15(23)11-7-5-6-8-12(11)18/h5-8,19H,4H2,1-3H3,(H,21,23)(H2,20,22,25).
What are the key properties of ethyl 5-[[(2-chlorobenzoyl)amino]carbamoylamino]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[[(2-chlorobenzoyl)amino]carbamoylamino]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 378.82 g/mol, XLogP of 2.93, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[(2-chlorobenzoyl)amino]carbamoylamino]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 2134008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).