4-chloro-N-cyclopropyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]benzamide

C28H31ClN2O5 — CID 4031301

About 4-chloro-N-cyclopropyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]benzamide

4-chloro-N-cyclopropyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]benzamide (PubChem CID 4031301) has the molecular formula C28H31ClN2O5 and a molecular weight of 511.02 g/mol. Its IUPAC name is 4-chloro-N-cyclopropyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-cyclopropyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]benzamide
• PubChem CID: 4031301
• Molecular Formula: C28H31ClN2O5
• Molecular Weight: 511.02 g/mol
• Exact Mass: 510.19
• IUPAC Name: 4-chloro-N-cyclopropyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]benzamide
• SMILES: COc1ccc(CCN(Cc2ccc(C)o2)C(=O)CN(C(=O)c2ccc(Cl)cc2)C2CC2)cc1OC
• InChI: InChI=1S/C28H31ClN2O5/c1-19-4-12-24(36-19)17-30(15-14-20-5-13-25(34-2)26(16-20)35-3)27(32)18-31(23-10-11-23)28(33)21-6-8-22(29)9-7-21/h4-9,12-13,16,23H,10-11,14-15,17-18H2,1-3H3
• InChIKey: CTXVHGWVMJJXQZ-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 72.22 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.02
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-cyclopropyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]benzamide?

The IUPAC name of 4-chloro-N-cyclopropyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]benzamide (CID 4031301) is 4-chloro-N-cyclopropyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]benzamide.

What is the SMILES notation for 4-chloro-N-cyclopropyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]benzamide?

The canonical SMILES for 4-chloro-N-cyclopropyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]benzamide is COc1ccc(CCN(Cc2ccc(C)o2)C(=O)CN(C(=O)c2ccc(Cl)cc2)C2CC2)cc1OC.

What is the InChIKey of 4-chloro-N-cyclopropyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]benzamide?

The InChIKey is CTXVHGWVMJJXQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN2O5/c1-19-4-12-24(36-19)17-30(15-14-20-5-13-25(34-2)26(16-20)35-3)27(32)18-31(23-10-11-23)28(33)21-6-8-22(29)9-7-21/h4-9,12-13,16,23H,10-11,14-15,17-18H2,1-3H3.

What are the key properties of 4-chloro-N-cyclopropyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]benzamide?

4-chloro-N-cyclopropyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]benzamide has a molecular weight of 511.02 g/mol, XLogP of 5.13, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-cyclopropyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]benzamide is sourced from PubChem (CID 4031301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).