N-tert-butyl-2-[[N'-methyl-N-[[4-(2-methylphenyl)oxan-4-yl]methyl]carbamimidoyl]amino]acetamide;hydroiodide

C21H35IN4O2 — CID 111385075

IUPACN-tert-butyl-2-[[N'-methyl-N-[[4-(2-methylphenyl)oxan-4-yl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
SMILESC/N=C(\NCC(=O)NC(C)(C)C)NCC1(c2ccccc2C)CCOCC1.I
InChIInChI=1S/C21H34N4O2.HI/c1-16-8-6-7-9-17(16)21(10-12-27-13-11-21)15-24-19(22-5)23-14-18(26)25-20(2,3)4;/h6-9H,10-15H2,1-5H3,(H,25,26)(H2,22,23,24);1H
InChIKeyAKIBZXJXBRLPMO-UHFFFAOYSA-N
MW502.44 g/mol
LogP2.74
Rot. Bonds5

About N-tert-butyl-2-[[N'-methyl-N-[[4-(2-methylphenyl)oxan-4-yl]methyl]carbamimidoyl]amino]acetamide;hydroiodide

N-tert-butyl-2-[[N'-methyl-N-[[4-(2-methylphenyl)oxan-4-yl]methyl]carbamimidoyl]amino]acetamide;hydroiodide (PubChem CID 111385075) has the molecular formula C21H35IN4O2 and a molecular weight of 502.44 g/mol. Its IUPAC name is N-tert-butyl-2-[[N'-methyl-N-[[4-(2-methylphenyl)oxan-4-yl]methyl]carbamimidoyl]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-tert-butyl-2-[[N'-methyl-N-[[4-(2-methylphenyl)oxan-4-yl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
PubChem CID111385075
Molecular FormulaC21H35IN4O2
Molecular Weight502.44 g/mol
Exact Mass502.18
IUPAC NameN-tert-butyl-2-[[N'-methyl-N-[[4-(2-methylphenyl)oxan-4-yl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
SMILESC/N=C(\NCC(=O)NC(C)(C)C)NCC1(c2ccccc2C)CCOCC1.I
InChIInChI=1S/C21H34N4O2.HI/c1-16-8-6-7-9-17(16)21(10-12-27-13-11-21)15-24-19(22-5)23-14-18(26)25-20(2,3)4;/h6-9H,10-15H2,1-5H3,(H,25,26)(H2,22,23,24);1H
InChIKeyAKIBZXJXBRLPMO-UHFFFAOYSA-N
XLogP2.74
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.44
LogP ≤ 52.74
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze N-tert-butyl-2-[[N'-methyl-N-[[4-(2-methylphenyl)oxan-4-yl]methyl]carbamimidoyl]amino]acetamide;hydroiodide 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

1-tert-butyl-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 110964548
2-[[N-[[4-(4-bromophenyl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide
CID 111384410
2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-propylguanidine;hydroiodide
CID 111228344
N-tert-butyl-2-[[N'-methyl-N-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111385087
2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110980033
2-methyl-1-[(2-methylphenyl)methyl]-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
CID 111360435
2-[[N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide
CID 111385047
2-methyl-1-(3-methylbutan-2-yl)-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
CID 111000615
2-methyl-1-[(3-methylphenyl)methyl]-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111900422
2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111627811
N-tert-butyl-2-[[N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111518742
N-[[4-(2-methylphenyl)oxan-4-yl]methyl]acetamide
CID 47071133

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[N'-methyl-N-[[4-(2-methylphenyl)oxan-4-yl]methyl]carbamimidoyl]amino]acetamide;hydroiodide?
The IUPAC name of N-tert-butyl-2-[[N'-methyl-N-[[4-(2-methylphenyl)oxan-4-yl]methyl]carbamimidoyl]amino]acetamide;hydroiodide (CID 111385075) is N-tert-butyl-2-[[N'-methyl-N-[[4-(2-methylphenyl)oxan-4-yl]methyl]carbamimidoyl]amino]acetamide;hydroiodide.
What is the SMILES notation for N-tert-butyl-2-[[N'-methyl-N-[[4-(2-methylphenyl)oxan-4-yl]methyl]carbamimidoyl]amino]acetamide;hydroiodide?
The canonical SMILES for N-tert-butyl-2-[[N'-methyl-N-[[4-(2-methylphenyl)oxan-4-yl]methyl]carbamimidoyl]amino]acetamide;hydroiodide is C/N=C(\NCC(=O)NC(C)(C)C)NCC1(c2ccccc2C)CCOCC1.I.
What is the InChIKey of N-tert-butyl-2-[[N'-methyl-N-[[4-(2-methylphenyl)oxan-4-yl]methyl]carbamimidoyl]amino]acetamide;hydroiodide?
The InChIKey is AKIBZXJXBRLPMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O2.HI/c1-16-8-6-7-9-17(16)21(10-12-27-13-11-21)15-24-19(22-5)23-14-18(26)25-20(2,3)4;/h6-9H,10-15H2,1-5H3,(H,25,26)(H2,22,23,24);1H.
What are the key properties of N-tert-butyl-2-[[N'-methyl-N-[[4-(2-methylphenyl)oxan-4-yl]methyl]carbamimidoyl]amino]acetamide;hydroiodide?
N-tert-butyl-2-[[N'-methyl-N-[[4-(2-methylphenyl)oxan-4-yl]methyl]carbamimidoyl]amino]acetamide;hydroiodide has a molecular weight of 502.44 g/mol, XLogP of 2.74, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[N'-methyl-N-[[4-(2-methylphenyl)oxan-4-yl]methyl]carbamimidoyl]amino]acetamide;hydroiodide is sourced from PubChem (CID 111385075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).