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

C29H33ClN2O5 — CID 3630821

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

4-chloro-N-(cyclopropylmethyl)-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]benzamide (PubChem CID 3630821) has the molecular formula C29H33ClN2O5 and a molecular weight of 525.05 g/mol. Its IUPAC name is 4-chloro-N-(cyclopropylmethyl)-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-(cyclopropylmethyl)-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]benzamide
• PubChem CID: 3630821
• Molecular Formula: C29H33ClN2O5
• Molecular Weight: 525.05 g/mol
• Exact Mass: 524.21
• IUPAC Name: 4-chloro-N-(cyclopropylmethyl)-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(CC2CC2)C(=O)c2ccc(Cl)cc2)cc1OC
• InChI: InChI=1S/C29H33ClN2O5/c1-20-4-12-25(37-20)18-31(15-14-21-7-13-26(35-2)27(16-21)36-3)28(33)19-32(17-22-5-6-22)29(34)23-8-10-24(30)11-9-23/h4,7-13,16,22H,5-6,14-15,17-19H2,1-3H3
• InChIKey: MIPRZZCWSBEYHA-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 72.22 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.05
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-chloro-N-(cyclopropylmethyl)-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]benzamide (CID 3630821) is 4-chloro-N-(cyclopropylmethyl)-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-(cyclopropylmethyl)-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]benzamide?

The canonical SMILES for 4-chloro-N-(cyclopropylmethyl)-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(CC2CC2)C(=O)c2ccc(Cl)cc2)cc1OC.

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

The InChIKey is MIPRZZCWSBEYHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN2O5/c1-20-4-12-25(37-20)18-31(15-14-21-7-13-26(35-2)27(16-21)36-3)28(33)19-32(17-22-5-6-22)29(34)23-8-10-24(30)11-9-23/h4,7-13,16,22H,5-6,14-15,17-19H2,1-3H3.

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

4-chloro-N-(cyclopropylmethyl)-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]benzamide has a molecular weight of 525.05 g/mol, XLogP of 5.38, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-(cyclopropylmethyl)-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]benzamide is sourced from PubChem (CID 3630821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).