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

C18H22N4O5 — CID 9459791

IUPACethyl 5-[[(4-methoxybenzoyl)amino]carbamoylamino]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(NC(=O)NNC(=O)c2ccc(OC)cc2)c1C
InChIInChI=1S/C18H22N4O5/c1-5-27-17(24)14-10(2)15(19-11(14)3)20-18(25)22-21-16(23)12-6-8-13(26-4)9-7-12/h6-9,19H,5H2,1-4H3,(H,21,23)(H2,20,22,25)
InChIKeyIVRAVFXAIWPWTF-UHFFFAOYSA-N
MW374.40 g/mol
LogP2.28
Rot. Bonds5

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

ethyl 5-[[(4-methoxybenzoyl)amino]carbamoylamino]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 9459791) has the molecular formula C18H22N4O5 and a molecular weight of 374.40 g/mol. Its IUPAC name is ethyl 5-[[(4-methoxybenzoyl)amino]carbamoylamino]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[(4-methoxybenzoyl)amino]carbamoylamino]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID9459791
Molecular FormulaC18H22N4O5
Molecular Weight374.40 g/mol
Exact Mass374.16
IUPAC Nameethyl 5-[[(4-methoxybenzoyl)amino]carbamoylamino]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(NC(=O)NNC(=O)c2ccc(OC)cc2)c1C
InChIInChI=1S/C18H22N4O5/c1-5-27-17(24)14-10(2)15(19-11(14)3)20-18(25)22-21-16(23)12-6-8-13(26-4)9-7-12/h6-9,19H,5H2,1-4H3,(H,21,23)(H2,20,22,25)
InChIKeyIVRAVFXAIWPWTF-UHFFFAOYSA-N
XLogP2.28
TPSA121.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 52.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-[[(4-methoxybenzoyl)amino]carbamoylamino]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[[(4-methoxybenzoyl)amino]carbamoylamino]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 9459791) is ethyl 5-[[(4-methoxybenzoyl)amino]carbamoylamino]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[[(4-methoxybenzoyl)amino]carbamoylamino]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[[(4-methoxybenzoyl)amino]carbamoylamino]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(NC(=O)NNC(=O)c2ccc(OC)cc2)c1C.
What is the InChIKey of ethyl 5-[[(4-methoxybenzoyl)amino]carbamoylamino]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is IVRAVFXAIWPWTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O5/c1-5-27-17(24)14-10(2)15(19-11(14)3)20-18(25)22-21-16(23)12-6-8-13(26-4)9-7-12/h6-9,19H,5H2,1-4H3,(H,21,23)(H2,20,22,25).
What are the key properties of ethyl 5-[[(4-methoxybenzoyl)amino]carbamoylamino]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[[(4-methoxybenzoyl)amino]carbamoylamino]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 374.40 g/mol, XLogP of 2.28, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[(4-methoxybenzoyl)amino]carbamoylamino]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 9459791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).