4-(furan-2-ylmethyl)-N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-1,4-diazepane-1-carboxamide

C23H31N3O2 — CID 4679696

About 4-(furan-2-ylmethyl)-N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-1,4-diazepane-1-carboxamide

4-(furan-2-ylmethyl)-N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-1,4-diazepane-1-carboxamide (PubChem CID 4679696) has the molecular formula C23H31N3O2 and a molecular weight of 381.52 g/mol. Its IUPAC name is 4-(furan-2-ylmethyl)-N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-1,4-diazepane-1-carboxamide.

Molecular Properties

• Compound Name: 4-(furan-2-ylmethyl)-N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-1,4-diazepane-1-carboxamide
• PubChem CID: 4679696
• Molecular Formula: C23H31N3O2
• Molecular Weight: 381.52 g/mol
• Exact Mass: 381.24
• IUPAC Name: 4-(furan-2-ylmethyl)-N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-1,4-diazepane-1-carboxamide
• SMILES: C=C(C)c1cccc(C(C)(C)NC(=O)N2CCCN(Cc3ccco3)CC2)c1
• InChI: InChI=1S/C23H31N3O2/c1-18(2)19-8-5-9-20(16-19)23(3,4)24-22(27)26-12-7-11-25(13-14-26)17-21-10-6-15-28-21/h5-6,8-10,15-16H,1,7,11-14,17H2,2-4H3,(H,24,27)
• InChIKey: FEFJBDKXNUMYCO-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 48.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.52
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-(furan-2-ylmethyl)-N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-1,4-diazepane-1-carboxamide?

The IUPAC name of 4-(furan-2-ylmethyl)-N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-1,4-diazepane-1-carboxamide (CID 4679696) is 4-(furan-2-ylmethyl)-N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-1,4-diazepane-1-carboxamide.

What is the SMILES notation for 4-(furan-2-ylmethyl)-N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-1,4-diazepane-1-carboxamide?

The canonical SMILES for 4-(furan-2-ylmethyl)-N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-1,4-diazepane-1-carboxamide is C=C(C)c1cccc(C(C)(C)NC(=O)N2CCCN(Cc3ccco3)CC2)c1.

What is the InChIKey of 4-(furan-2-ylmethyl)-N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-1,4-diazepane-1-carboxamide?

The InChIKey is FEFJBDKXNUMYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O2/c1-18(2)19-8-5-9-20(16-19)23(3,4)24-22(27)26-12-7-11-25(13-14-26)17-21-10-6-15-28-21/h5-6,8-10,15-16H,1,7,11-14,17H2,2-4H3,(H,24,27).

What are the key properties of 4-(furan-2-ylmethyl)-N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-1,4-diazepane-1-carboxamide?

4-(furan-2-ylmethyl)-N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-1,4-diazepane-1-carboxamide has a molecular weight of 381.52 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(furan-2-ylmethyl)-N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 4679696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).