N-butan-2-yl-N-[2-[furan-2-ylmethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]cyclobutanecarboxamide

C22H31N3O3 — CID 5041321

About N-butan-2-yl-N-[2-[furan-2-ylmethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]cyclobutanecarboxamide

N-butan-2-yl-N-[2-[furan-2-ylmethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]cyclobutanecarboxamide (PubChem CID 5041321) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is N-butan-2-yl-N-[2-[furan-2-ylmethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]cyclobutanecarboxamide.

Molecular Properties

• Compound Name: N-butan-2-yl-N-[2-[furan-2-ylmethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]cyclobutanecarboxamide
• PubChem CID: 5041321
• Molecular Formula: C22H31N3O3
• Molecular Weight: 385.51 g/mol
• Exact Mass: 385.24
• IUPAC Name: N-butan-2-yl-N-[2-[furan-2-ylmethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]cyclobutanecarboxamide
• SMILES: CCC(C)N(CC(=O)N(Cc1ccco1)Cc1cccn1C)C(=O)C1CCC1
• InChI: InChI=1S/C22H31N3O3/c1-4-17(2)25(22(27)18-8-5-9-18)16-21(26)24(15-20-11-7-13-28-20)14-19-10-6-12-23(19)3/h6-7,10-13,17-18H,4-5,8-9,14-16H2,1-3H3
• InChIKey: BHVOQCMFUKIWQB-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 58.69 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	385.51
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-N-[2-[furan-2-ylmethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]cyclobutanecarboxamide?

The IUPAC name of N-butan-2-yl-N-[2-[furan-2-ylmethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]cyclobutanecarboxamide (CID 5041321) is N-butan-2-yl-N-[2-[furan-2-ylmethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]cyclobutanecarboxamide.

What is the SMILES notation for N-butan-2-yl-N-[2-[furan-2-ylmethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]cyclobutanecarboxamide?

The canonical SMILES for N-butan-2-yl-N-[2-[furan-2-ylmethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]cyclobutanecarboxamide is CCC(C)N(CC(=O)N(Cc1ccco1)Cc1cccn1C)C(=O)C1CCC1.

What is the InChIKey of N-butan-2-yl-N-[2-[furan-2-ylmethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]cyclobutanecarboxamide?

The InChIKey is BHVOQCMFUKIWQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3/c1-4-17(2)25(22(27)18-8-5-9-18)16-21(26)24(15-20-11-7-13-28-20)14-19-10-6-12-23(19)3/h6-7,10-13,17-18H,4-5,8-9,14-16H2,1-3H3.

What are the key properties of N-butan-2-yl-N-[2-[furan-2-ylmethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]cyclobutanecarboxamide?

N-butan-2-yl-N-[2-[furan-2-ylmethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]cyclobutanecarboxamide has a molecular weight of 385.51 g/mol, XLogP of 3.57, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-butan-2-yl-N-[2-[furan-2-ylmethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]cyclobutanecarboxamide is sourced from PubChem (CID 5041321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).