methyl 4-(4-methoxyphenyl)-2-[(pent-4-enoylamino)methyl]-3H-pyrrole-5-carboxylate

C19H22N2O4 — CID 122430362

IUPACmethyl 4-(4-methoxyphenyl)-2-[(pent-4-enoylamino)methyl]-3H-pyrrole-5-carboxylate
SMILESC=CCCC(=O)NCC1=NC(C(=O)OC)=C(c2ccc(OC)cc2)C1
InChIInChI=1S/C19H22N2O4/c1-4-5-6-17(22)20-12-14-11-16(18(21-14)19(23)25-3)13-7-9-15(24-2)10-8-13/h4,7-10H,1,5-6,11-12H2,2-3H3,(H,20,22)
InChIKeyBBULEFJCDGSKEB-UHFFFAOYSA-N
MW342.40 g/mol
LogP2.51
Rot. Bonds8

About methyl 4-(4-methoxyphenyl)-2-[(pent-4-enoylamino)methyl]-3H-pyrrole-5-carboxylate

methyl 4-(4-methoxyphenyl)-2-[(pent-4-enoylamino)methyl]-3H-pyrrole-5-carboxylate (PubChem CID 122430362) has the molecular formula C19H22N2O4 and a molecular weight of 342.40 g/mol. Its IUPAC name is methyl 4-(4-methoxyphenyl)-2-[(pent-4-enoylamino)methyl]-3H-pyrrole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-methoxyphenyl)-2-[(pent-4-enoylamino)methyl]-3H-pyrrole-5-carboxylate
PubChem CID122430362
Molecular FormulaC19H22N2O4
Molecular Weight342.40 g/mol
Exact Mass342.16
IUPAC Namemethyl 4-(4-methoxyphenyl)-2-[(pent-4-enoylamino)methyl]-3H-pyrrole-5-carboxylate
SMILESC=CCCC(=O)NCC1=NC(C(=O)OC)=C(c2ccc(OC)cc2)C1
InChIInChI=1S/C19H22N2O4/c1-4-5-6-17(22)20-12-14-11-16(18(21-14)19(23)25-3)13-7-9-15(24-2)10-8-13/h4,7-10H,1,5-6,11-12H2,2-3H3,(H,20,22)
InChIKeyBBULEFJCDGSKEB-UHFFFAOYSA-N
XLogP2.51
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 4-(4-methoxyphenyl)-2-[(pent-4-enoylamino)methyl]-3H-pyrrole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-(4-methoxyphenyl)prop-2-ynyl]pent-4-enamide
CID 90548876
N-(trimethoxysilylmethyl)pent-4-enamide
CID 91315937
N'-(4-methoxyphenyl)-N-prop-2-enylbutanediamide
CID 3325031
3-[2-(4-methoxyphenyl)-1H-indol-3-yl]-N-prop-2-enylpropanamide
CID 9076803
2-[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]-N-prop-2-enylacetamide
CID 16879106
N-[(4-methoxyphenyl)methyl]pentanamide
CID 2169969
3-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]propanamide
CID 898309
methyl N-(4-methoxyphenyl)-N-pent-4-enylcarbamate
CID 71344369
2-[4-(4-methoxyphenyl)piperidin-1-yl]-N-prop-2-enylacetamide
CID 16667986
N-[(4-methoxyphenyl)methyl]-4-oxopentanamide
CID 60636923
N-[(1S)-1-(4-methoxyphenyl)ethyl]-2-(prop-2-enylamino)acetamide
CID 81363876
N'-hydroxy-N-[(4-methoxyphenyl)methyl]heptanediamide
CID 71661021

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-methoxyphenyl)-2-[(pent-4-enoylamino)methyl]-3H-pyrrole-5-carboxylate?
The IUPAC name of methyl 4-(4-methoxyphenyl)-2-[(pent-4-enoylamino)methyl]-3H-pyrrole-5-carboxylate (CID 122430362) is methyl 4-(4-methoxyphenyl)-2-[(pent-4-enoylamino)methyl]-3H-pyrrole-5-carboxylate.
What is the SMILES notation for methyl 4-(4-methoxyphenyl)-2-[(pent-4-enoylamino)methyl]-3H-pyrrole-5-carboxylate?
The canonical SMILES for methyl 4-(4-methoxyphenyl)-2-[(pent-4-enoylamino)methyl]-3H-pyrrole-5-carboxylate is C=CCCC(=O)NCC1=NC(C(=O)OC)=C(c2ccc(OC)cc2)C1.
What is the InChIKey of methyl 4-(4-methoxyphenyl)-2-[(pent-4-enoylamino)methyl]-3H-pyrrole-5-carboxylate?
The InChIKey is BBULEFJCDGSKEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4/c1-4-5-6-17(22)20-12-14-11-16(18(21-14)19(23)25-3)13-7-9-15(24-2)10-8-13/h4,7-10H,1,5-6,11-12H2,2-3H3,(H,20,22).
What are the key properties of methyl 4-(4-methoxyphenyl)-2-[(pent-4-enoylamino)methyl]-3H-pyrrole-5-carboxylate?
methyl 4-(4-methoxyphenyl)-2-[(pent-4-enoylamino)methyl]-3H-pyrrole-5-carboxylate has a molecular weight of 342.40 g/mol, XLogP of 2.51, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-methoxyphenyl)-2-[(pent-4-enoylamino)methyl]-3H-pyrrole-5-carboxylate is sourced from PubChem (CID 122430362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).