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

C29H33FN2O5 — CID 5039167

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

N-(cyclopropylmethyl)-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-2-fluorobenzamide (PubChem CID 5039167) has the molecular formula C29H33FN2O5 and a molecular weight of 508.59 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: N-(cyclopropylmethyl)-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-2-fluorobenzamide
• PubChem CID: 5039167
• Molecular Formula: C29H33FN2O5
• Molecular Weight: 508.59 g/mol
• Exact Mass: 508.24
• IUPAC Name: N-(cyclopropylmethyl)-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-2-fluorobenzamide
• SMILES: COc1ccc(CCN(Cc2ccc(C)o2)C(=O)CN(CC2CC2)C(=O)c2ccccc2F)cc1OC
• InChI: InChI=1S/C29H33FN2O5/c1-20-8-12-23(37-20)18-31(15-14-21-11-13-26(35-2)27(16-21)36-3)28(33)19-32(17-22-9-10-22)29(34)24-6-4-5-7-25(24)30/h4-8,11-13,16,22H,9-10,14-15,17-19H2,1-3H3
• InChIKey: NFFLKGGYKVTJNQ-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 72.22 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.59
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-(cyclopropylmethyl)-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-2-fluorobenzamide (CID 5039167) is N-(cyclopropylmethyl)-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-2-fluorobenzamide.

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

The canonical SMILES for N-(cyclopropylmethyl)-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-2-fluorobenzamide is COc1ccc(CCN(Cc2ccc(C)o2)C(=O)CN(CC2CC2)C(=O)c2ccccc2F)cc1OC.

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

The InChIKey is NFFLKGGYKVTJNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN2O5/c1-20-8-12-23(37-20)18-31(15-14-21-11-13-26(35-2)27(16-21)36-3)28(33)19-32(17-22-9-10-22)29(34)24-6-4-5-7-25(24)30/h4-8,11-13,16,22H,9-10,14-15,17-19H2,1-3H3.

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

N-(cyclopropylmethyl)-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-2-fluorobenzamide has a molecular weight of 508.59 g/mol, XLogP of 4.87, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(cyclopropylmethyl)-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-2-fluorobenzamide is sourced from PubChem (CID 5039167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).