2,4-dichloro-N-cyclopropyl-N-[2-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylamino]-2-oxoethyl]benzamide

C28H29Cl2N3O2 — CID 4202120

About 2,4-dichloro-N-cyclopropyl-N-[2-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylamino]-2-oxoethyl]benzamide

2,4-dichloro-N-cyclopropyl-N-[2-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylamino]-2-oxoethyl]benzamide (PubChem CID 4202120) has the molecular formula C28H29Cl2N3O2 and a molecular weight of 510.47 g/mol. Its IUPAC name is 2,4-dichloro-N-cyclopropyl-N-[2-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylamino]-2-oxoethyl]benzamide.

Molecular Properties

• Compound Name: 2,4-dichloro-N-cyclopropyl-N-[2-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylamino]-2-oxoethyl]benzamide
• PubChem CID: 4202120
• Molecular Formula: C28H29Cl2N3O2
• Molecular Weight: 510.47 g/mol
• Exact Mass: 509.16
• IUPAC Name: 2,4-dichloro-N-cyclopropyl-N-[2-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylamino]-2-oxoethyl]benzamide
• SMILES: C=CCN(Cc1cccn1Cc1ccccc1C)C(=O)CN(C(=O)c1ccc(Cl)cc1Cl)C1CC1
• InChI: InChI=1S/C28H29Cl2N3O2/c1-3-14-32(18-24-9-6-15-31(24)17-21-8-5-4-7-20(21)2)27(34)19-33(23-11-12-23)28(35)25-13-10-22(29)16-26(25)30/h3-10,13,15-16,23H,1,11-12,14,17-19H2,2H3
• InChIKey: XFBUAVFLUKOXLG-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 45.55 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.47
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-cyclopropyl-N-[2-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylamino]-2-oxoethyl]benzamide?

The IUPAC name of 2,4-dichloro-N-cyclopropyl-N-[2-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylamino]-2-oxoethyl]benzamide (CID 4202120) is 2,4-dichloro-N-cyclopropyl-N-[2-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylamino]-2-oxoethyl]benzamide.

What is the SMILES notation for 2,4-dichloro-N-cyclopropyl-N-[2-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylamino]-2-oxoethyl]benzamide?

The canonical SMILES for 2,4-dichloro-N-cyclopropyl-N-[2-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylamino]-2-oxoethyl]benzamide is C=CCN(Cc1cccn1Cc1ccccc1C)C(=O)CN(C(=O)c1ccc(Cl)cc1Cl)C1CC1.

What is the InChIKey of 2,4-dichloro-N-cyclopropyl-N-[2-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylamino]-2-oxoethyl]benzamide?

The InChIKey is XFBUAVFLUKOXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29Cl2N3O2/c1-3-14-32(18-24-9-6-15-31(24)17-21-8-5-4-7-20(21)2)27(34)19-33(23-11-12-23)28(35)25-13-10-22(29)16-26(25)30/h3-10,13,15-16,23H,1,11-12,14,17-19H2,2H3.

What are the key properties of 2,4-dichloro-N-cyclopropyl-N-[2-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylamino]-2-oxoethyl]benzamide?

2,4-dichloro-N-cyclopropyl-N-[2-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylamino]-2-oxoethyl]benzamide has a molecular weight of 510.47 g/mol, XLogP of 5.97, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dichloro-N-cyclopropyl-N-[2-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylamino]-2-oxoethyl]benzamide is sourced from PubChem (CID 4202120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).