N-[3-[[[ethylamino-[3-(furan-2-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide

C23H33N5O3 — CID 111399611

About N-[3-[[[ethylamino-[3-(furan-2-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide

N-[3-[[[ethylamino-[3-(furan-2-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide (PubChem CID 111399611) has the molecular formula C23H33N5O3 and a molecular weight of 427.55 g/mol. Its IUPAC name is N-[3-[[[ethylamino-[3-(furan-2-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[3-[[[ethylamino-[3-(furan-2-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide
• PubChem CID: 111399611
• Molecular Formula: C23H33N5O3
• Molecular Weight: 427.55 g/mol
• Exact Mass: 427.26
• IUPAC Name: N-[3-[[[ethylamino-[3-(furan-2-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide
• SMILES: CCN/C(=N\Cc1cccc(NC(=O)N2CCCC2)c1)NCCCOCc1ccco1
• InChI: InChI=1S/C23H33N5O3/c1-2-24-22(25-11-7-14-30-18-21-10-6-15-31-21)26-17-19-8-5-9-20(16-19)27-23(29)28-12-3-4-13-28/h5-6,8-10,15-16H,2-4,7,11-14,17-18H2,1H3,(H,27,29)(H2,24,25,26)
• InChIKey: JVVBTEDUQDMJQO-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 91.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.55
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[ethylamino-[3-(furan-2-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide?

The IUPAC name of N-[3-[[[ethylamino-[3-(furan-2-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide (CID 111399611) is N-[3-[[[ethylamino-[3-(furan-2-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide.

What is the SMILES notation for N-[3-[[[ethylamino-[3-(furan-2-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide?

The canonical SMILES for N-[3-[[[ethylamino-[3-(furan-2-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide is CCN/C(=N\Cc1cccc(NC(=O)N2CCCC2)c1)NCCCOCc1ccco1.

What is the InChIKey of N-[3-[[[ethylamino-[3-(furan-2-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide?

The InChIKey is JVVBTEDUQDMJQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O3/c1-2-24-22(25-11-7-14-30-18-21-10-6-15-31-21)26-17-19-8-5-9-20(16-19)27-23(29)28-12-3-4-13-28/h5-6,8-10,15-16H,2-4,7,11-14,17-18H2,1H3,(H,27,29)(H2,24,25,26).

What are the key properties of N-[3-[[[ethylamino-[3-(furan-2-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide?

N-[3-[[[ethylamino-[3-(furan-2-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide has a molecular weight of 427.55 g/mol, XLogP of 3.57, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[[ethylamino-[3-(furan-2-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 111399611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).