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

C22H34N4O3 — CID 111842834

IUPAC2-[[N-cyclopentyl-N'-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCCOc1cc2c(cc1C/N=C(\NCC(=O)N(C)C)NC1CCCC1)OC(C)C2
InChIInChI=1S/C22H34N4O3/c1-5-28-19-11-16-10-15(2)29-20(16)12-17(19)13-23-22(24-14-21(27)26(3)4)25-18-8-6-7-9-18/h11-12,15,18H,5-10,13-14H2,1-4H3,(H2,23,24,25)
InChIKeyTVJNOOMOMZJXCI-UHFFFAOYSA-N
MW402.54 g/mol
LogP2.47
Rot. Bonds7

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

2-[[N-cyclopentyl-N'-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide (PubChem CID 111842834) has the molecular formula C22H34N4O3 and a molecular weight of 402.54 g/mol. Its IUPAC name is 2-[[N-cyclopentyl-N'-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[N-cyclopentyl-N'-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
PubChem CID111842834
Molecular FormulaC22H34N4O3
Molecular Weight402.54 g/mol
Exact Mass402.26
IUPAC Name2-[[N-cyclopentyl-N'-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCCOc1cc2c(cc1C/N=C(\NCC(=O)N(C)C)NC1CCCC1)OC(C)C2
InChIInChI=1S/C22H34N4O3/c1-5-28-19-11-16-10-15(2)29-20(16)12-17(19)13-23-22(24-14-21(27)26(3)4)25-18-8-6-7-9-18/h11-12,15,18H,5-10,13-14H2,1-4H3,(H2,23,24,25)
InChIKeyTVJNOOMOMZJXCI-UHFFFAOYSA-N
XLogP2.47
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
2-[[N'-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N-(1-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111545965
ethyl 4-[[N'-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111327178
1-cyclopentyl-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methylguanidine
CID 110990241
2-[[N'-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N-ethylcarbamimidoyl]amino]-N-phenylacetamide
CID 111381869
N-[2-[[N'-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111381650
1-[3-(dimethylamino)propyl]-2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-ethylguanidine;hydroiodide
CID 111381989
2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-ethyl-3-[(2-hydroxycyclopentyl)methyl]guanidine;hydroiodide
CID 111839498
2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]guanidine;hydroiodide
CID 110884474
N-cyclohexyl-3-[[N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111381892
2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-ethyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111381848
2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-ethyl-3-[2-(methanesulfonamido)-2-methylpropyl]guanidine;hydroiodide
CID 111786540

Frequently Asked Questions

What is the IUPAC name of 2-[[N-cyclopentyl-N'-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[N-cyclopentyl-N'-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide (CID 111842834) is 2-[[N-cyclopentyl-N'-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[N-cyclopentyl-N'-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[N-cyclopentyl-N'-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide is CCOc1cc2c(cc1C/N=C(\NCC(=O)N(C)C)NC1CCCC1)OC(C)C2.
What is the InChIKey of 2-[[N-cyclopentyl-N'-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The InChIKey is TVJNOOMOMZJXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O3/c1-5-28-19-11-16-10-15(2)29-20(16)12-17(19)13-23-22(24-14-21(27)26(3)4)25-18-8-6-7-9-18/h11-12,15,18H,5-10,13-14H2,1-4H3,(H2,23,24,25).
What are the key properties of 2-[[N-cyclopentyl-N'-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
2-[[N-cyclopentyl-N'-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide has a molecular weight of 402.54 g/mol, XLogP of 2.47, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-cyclopentyl-N'-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 111842834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).