2-[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-(3-ethylphenyl)acetamide

C22H36N4O2 — CID 111624394

IUPAC2-[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-(3-ethylphenyl)acetamide
SMILESCCc1cccc(NC(=O)CN/C(=N\C)NCC2CCCOC2C(C)(C)C)c1
InChIInChI=1S/C22H36N4O2/c1-6-16-9-7-11-18(13-16)26-19(27)15-25-21(23-5)24-14-17-10-8-12-28-20(17)22(2,3)4/h7,9,11,13,17,20H,6,8,10,12,14-15H2,1-5H3,(H,26,27)(H2,23,24,25)
InChIKeyKGMWTRSDFHKGAY-UHFFFAOYSA-N
MW388.56 g/mol
LogP3.19
Rot. Bonds6

About 2-[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-(3-ethylphenyl)acetamide

2-[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-(3-ethylphenyl)acetamide (PubChem CID 111624394) has the molecular formula C22H36N4O2 and a molecular weight of 388.56 g/mol. Its IUPAC name is 2-[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-(3-ethylphenyl)acetamide.

Molecular Properties

Compound Name2-[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-(3-ethylphenyl)acetamide
PubChem CID111624394
Molecular FormulaC22H36N4O2
Molecular Weight388.56 g/mol
Exact Mass388.28
IUPAC Name2-[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-(3-ethylphenyl)acetamide
SMILESCCc1cccc(NC(=O)CN/C(=N\C)NCC2CCCOC2C(C)(C)C)c1
InChIInChI=1S/C22H36N4O2/c1-6-16-9-7-11-18(13-16)26-19(27)15-25-21(23-5)24-14-17-10-8-12-28-20(17)22(2,3)4/h7,9,11,13,17,20H,6,8,10,12,14-15H2,1-5H3,(H,26,27)(H2,23,24,25)
InChIKeyKGMWTRSDFHKGAY-UHFFFAOYSA-N
XLogP3.19
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.56
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-(3-ethylphenyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111622855
N-[3-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide
CID 111623318
N-[3-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111623583
N-[3-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 111624329
2-[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111623231
3-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111624097
N-(3-ethylphenyl)-2-[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111408640
3-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111623127
N-[3-[[[[(2-tert-butyloxan-3-yl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111623425
2-[[[(2-tert-butyloxan-3-yl)methylamino]-(ethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide
CID 111622890
N-(3-ethynylphenyl)-2-[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]acetamide
CID 111620476
N-[3-[[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]methyl]phenyl]acetamide
CID 111619554

Frequently Asked Questions

What is the IUPAC name of 2-[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-(3-ethylphenyl)acetamide?
The IUPAC name of 2-[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-(3-ethylphenyl)acetamide (CID 111624394) is 2-[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-(3-ethylphenyl)acetamide.
What is the SMILES notation for 2-[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-(3-ethylphenyl)acetamide?
The canonical SMILES for 2-[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-(3-ethylphenyl)acetamide is CCc1cccc(NC(=O)CN/C(=N\C)NCC2CCCOC2C(C)(C)C)c1.
What is the InChIKey of 2-[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-(3-ethylphenyl)acetamide?
The InChIKey is KGMWTRSDFHKGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O2/c1-6-16-9-7-11-18(13-16)26-19(27)15-25-21(23-5)24-14-17-10-8-12-28-20(17)22(2,3)4/h7,9,11,13,17,20H,6,8,10,12,14-15H2,1-5H3,(H,26,27)(H2,23,24,25).
What are the key properties of 2-[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-(3-ethylphenyl)acetamide?
2-[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-(3-ethylphenyl)acetamide has a molecular weight of 388.56 g/mol, XLogP of 3.19, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-(3-ethylphenyl)acetamide is sourced from PubChem (CID 111624394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).