2-[[N'-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide

About 2-[[N'-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide

2-[[N'-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide (PubChem CID 111842652) has the molecular formula C24H39N5O3 and a molecular weight of 445.61 g/mol. Its IUPAC name is 2-[[N'-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name	2-[[N'-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
PubChem CID	111842652
Molecular Formula	C24H39N5O3
Molecular Weight	445.61 g/mol
Exact Mass	445.31
IUPAC Name	2-[[N'-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
SMILES	CCOc1cc2c(cc1C/N=C(\NCC(=O)N(C)C)NCC1CCCN1CC)OC(C)C2
InChI	InChI=1S/C24H39N5O3/c1-6-29-10-8-9-20(29)15-26-24(27-16-23(30)28(4)5)25-14-19-13-22-18(11-17(3)32-22)12-21(19)31-7-2/h12-13,17,20H,6-11,14-16H2,1-5H3,(H2,25,26,27)
InChIKey	WBMOHCJEQWFHKQ-UHFFFAOYSA-N
XLogP	2.02
TPSA	78.43 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	9
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.61
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?

The IUPAC name of 2-[[N'-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide (CID 111842652) is 2-[[N'-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide.

What is the SMILES notation for 2-[[N'-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?

The canonical SMILES for 2-[[N'-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide is CCOc1cc2c(cc1C/N=C(\NCC(=O)N(C)C)NCC1CCCN1CC)OC(C)C2.

What is the InChIKey of 2-[[N'-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?

The InChIKey is WBMOHCJEQWFHKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N5O3/c1-6-29-10-8-9-20(29)15-26-24(27-16-23(30)28(4)5)25-14-19-13-22-18(11-17(3)32-22)12-21(19)31-7-2/h12-13,17,20H,6-11,14-16H2,1-5H3,(H2,25,26,27).

What are the key properties of 2-[[N'-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?

2-[[N'-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide has a molecular weight of 445.61 g/mol, XLogP of 2.02, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[N'-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 111842652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).