N-cyclopropyl-4-[[N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N'-methylcarbamimidoyl]amino]butanamide

C21H32N4O3 — CID 111381235

IUPACN-cyclopropyl-4-[[N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N'-methylcarbamimidoyl]amino]butanamide
SMILESCCOc1cc2c(cc1CN/C(=N/C)NCCCC(=O)NC1CC1)OC(C)C2
InChIInChI=1S/C21H32N4O3/c1-4-27-18-11-15-10-14(2)28-19(15)12-16(18)13-24-21(22-3)23-9-5-6-20(26)25-17-7-8-17/h11-12,14,17H,4-10,13H2,1-3H3,(H,25,26)(H2,22,23,24)
InChIKeyFOSVFDPDWLFVHB-UHFFFAOYSA-N
MW388.51 g/mol
LogP2.13
Rot. Bonds9

About N-cyclopropyl-4-[[N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N'-methylcarbamimidoyl]amino]butanamide

N-cyclopropyl-4-[[N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N'-methylcarbamimidoyl]amino]butanamide (PubChem CID 111381235) has the molecular formula C21H32N4O3 and a molecular weight of 388.51 g/mol. Its IUPAC name is N-cyclopropyl-4-[[N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N'-methylcarbamimidoyl]amino]butanamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[[N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N'-methylcarbamimidoyl]amino]butanamide
PubChem CID111381235
Molecular FormulaC21H32N4O3
Molecular Weight388.51 g/mol
Exact Mass388.25
IUPAC NameN-cyclopropyl-4-[[N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N'-methylcarbamimidoyl]amino]butanamide
SMILESCCOc1cc2c(cc1CN/C(=N/C)NCCCC(=O)NC1CC1)OC(C)C2
InChIInChI=1S/C21H32N4O3/c1-4-27-18-11-15-10-14(2)28-19(15)12-16(18)13-24-21(22-3)23-9-5-6-20(26)25-17-7-8-17/h11-12,14,17H,4-10,13H2,1-3H3,(H,25,26)(H2,22,23,24)
InChIKeyFOSVFDPDWLFVHB-UHFFFAOYSA-N
XLogP2.13
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

N-cyclohexyl-3-[[N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111381892
3-[[N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111381854
1-cyclopentyl-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methylguanidine
CID 110990241
1-[3-(dimethylamino)propyl]-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methylguanidine;hydroiodide
CID 111381338
1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide
CID 111381889
1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111518614
1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111642358
1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111645638
1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methylguanidine
CID 111786535
1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111179456
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methylguanidine;hydroiodide
CID 111382145
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methylguanidine;hydroiodide
CID 111280742

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[[N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N'-methylcarbamimidoyl]amino]butanamide?
The IUPAC name of N-cyclopropyl-4-[[N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N'-methylcarbamimidoyl]amino]butanamide (CID 111381235) is N-cyclopropyl-4-[[N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N'-methylcarbamimidoyl]amino]butanamide.
What is the SMILES notation for N-cyclopropyl-4-[[N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N'-methylcarbamimidoyl]amino]butanamide?
The canonical SMILES for N-cyclopropyl-4-[[N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N'-methylcarbamimidoyl]amino]butanamide is CCOc1cc2c(cc1CN/C(=N/C)NCCCC(=O)NC1CC1)OC(C)C2.
What is the InChIKey of N-cyclopropyl-4-[[N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N'-methylcarbamimidoyl]amino]butanamide?
The InChIKey is FOSVFDPDWLFVHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O3/c1-4-27-18-11-15-10-14(2)28-19(15)12-16(18)13-24-21(22-3)23-9-5-6-20(26)25-17-7-8-17/h11-12,14,17H,4-10,13H2,1-3H3,(H,25,26)(H2,22,23,24).
What are the key properties of N-cyclopropyl-4-[[N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N'-methylcarbamimidoyl]amino]butanamide?
N-cyclopropyl-4-[[N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N'-methylcarbamimidoyl]amino]butanamide has a molecular weight of 388.51 g/mol, XLogP of 2.13, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[[N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N'-methylcarbamimidoyl]amino]butanamide is sourced from PubChem (CID 111381235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).