N-[2-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]cyclohexanecarboxamide

C20H30N4O2 — CID 111949943

IUPACN-[2-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]cyclohexanecarboxamide
SMILESC/N=C(\NCCNC(=O)C1CCCCC1)NCC1Cc2ccccc2O1
InChIInChI=1S/C20H30N4O2/c1-21-20(23-12-11-22-19(25)15-7-3-2-4-8-15)24-14-17-13-16-9-5-6-10-18(16)26-17/h5-6,9-10,15,17H,2-4,7-8,11-14H2,1H3,(H,22,25)(H2,21,23,24)
InChIKeyYDOBISMVSXCWNU-UHFFFAOYSA-N
MW358.49 g/mol
LogP1.85
Rot. Bonds6

About N-[2-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]cyclohexanecarboxamide

N-[2-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]cyclohexanecarboxamide (PubChem CID 111949943) has the molecular formula C20H30N4O2 and a molecular weight of 358.49 g/mol. Its IUPAC name is N-[2-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[2-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]cyclohexanecarboxamide
PubChem CID111949943
Molecular FormulaC20H30N4O2
Molecular Weight358.49 g/mol
Exact Mass358.24
IUPAC NameN-[2-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]cyclohexanecarboxamide
SMILESC/N=C(\NCCNC(=O)C1CCCCC1)NCC1Cc2ccccc2O1
InChIInChI=1S/C20H30N4O2/c1-21-20(23-12-11-22-19(25)15-7-3-2-4-8-15)24-14-17-13-16-9-5-6-10-18(16)26-17/h5-6,9-10,15,17H,2-4,7-8,11-14H2,1H3,(H,22,25)(H2,21,23,24)
InChIKeyYDOBISMVSXCWNU-UHFFFAOYSA-N
XLogP1.85
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[2-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111928524
N-[2-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111950398
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[2-(methanesulfonamido)ethyl]-2-methylguanidine
CID 111948873
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine
CID 111949427
N-[3-[[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide
CID 111950071
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-(2-methoxyethyl)-2-methylguanidine
CID 110940538
3-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]-N-propylpropanamide
CID 111950369
N-[3-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]propyl]benzamide
CID 111949083
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-propan-2-ylguanidine
CID 111124909
N-[3-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111949082
1-[3-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide
CID 111949581
methyl 5-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide
CID 111950174

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]cyclohexanecarboxamide?
The IUPAC name of N-[2-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]cyclohexanecarboxamide (CID 111949943) is N-[2-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[2-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]cyclohexanecarboxamide?
The canonical SMILES for N-[2-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]cyclohexanecarboxamide is C/N=C(\NCCNC(=O)C1CCCCC1)NCC1Cc2ccccc2O1.
What is the InChIKey of N-[2-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]cyclohexanecarboxamide?
The InChIKey is YDOBISMVSXCWNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O2/c1-21-20(23-12-11-22-19(25)15-7-3-2-4-8-15)24-14-17-13-16-9-5-6-10-18(16)26-17/h5-6,9-10,15,17H,2-4,7-8,11-14H2,1H3,(H,22,25)(H2,21,23,24).
What are the key properties of N-[2-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]cyclohexanecarboxamide?
N-[2-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]cyclohexanecarboxamide has a molecular weight of 358.49 g/mol, XLogP of 1.85, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]cyclohexanecarboxamide is sourced from PubChem (CID 111949943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).