4-chloro-N-[3-[[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]amino]-3-oxopropyl]benzamide

C20H25ClN3O3+ — CID 7780349

About 4-chloro-N-[3-[[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]amino]-3-oxopropyl]benzamide

4-chloro-N-[3-[[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]amino]-3-oxopropyl]benzamide (PubChem CID 7780349) has the molecular formula C20H25ClN3O3+ and a molecular weight of 390.89 g/mol. Its IUPAC name is 4-chloro-N-[3-[[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]amino]-3-oxopropyl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[3-[[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]amino]-3-oxopropyl]benzamide
• PubChem CID: 7780349
• Molecular Formula: C20H25ClN3O3+
• Molecular Weight: 390.89 g/mol
• Exact Mass: 390.16
• IUPAC Name: 4-chloro-N-[3-[[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]amino]-3-oxopropyl]benzamide
• SMILES: O=C(CCNC(=O)c1ccc(Cl)cc1)NC[C@H](c1ccco1)[NH+]1CCCC1
• InChI: InChI=1S/C20H24ClN3O3/c21-16-7-5-15(6-8-16)20(26)22-10-9-19(25)23-14-17(18-4-3-13-27-18)24-11-1-2-12-24/h3-8,13,17H,1-2,9-12,14H2,(H,22,26)(H,23,25)/p+1/t17-/m1/s1
• InChIKey: RJXHOVYBFHLELO-QGZVFWFLSA-O
• XLogP: 1.59
• TPSA: 75.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.89
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-[[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]amino]-3-oxopropyl]benzamide?

The IUPAC name of 4-chloro-N-[3-[[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]amino]-3-oxopropyl]benzamide (CID 7780349) is 4-chloro-N-[3-[[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]amino]-3-oxopropyl]benzamide.

What is the SMILES notation for 4-chloro-N-[3-[[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]amino]-3-oxopropyl]benzamide?

The canonical SMILES for 4-chloro-N-[3-[[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]amino]-3-oxopropyl]benzamide is O=C(CCNC(=O)c1ccc(Cl)cc1)NC[C@H](c1ccco1)[NH+]1CCCC1.

What is the InChIKey of 4-chloro-N-[3-[[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]amino]-3-oxopropyl]benzamide?

The InChIKey is RJXHOVYBFHLELO-QGZVFWFLSA-O. The full InChI is InChI=1S/C20H24ClN3O3/c21-16-7-5-15(6-8-16)20(26)22-10-9-19(25)23-14-17(18-4-3-13-27-18)24-11-1-2-12-24/h3-8,13,17H,1-2,9-12,14H2,(H,22,26)(H,23,25)/p+1/t17-/m1/s1.

What are the key properties of 4-chloro-N-[3-[[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]amino]-3-oxopropyl]benzamide?

4-chloro-N-[3-[[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]amino]-3-oxopropyl]benzamide has a molecular weight of 390.89 g/mol, XLogP of 1.59, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[3-[[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]amino]-3-oxopropyl]benzamide is sourced from PubChem (CID 7780349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).