2-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide

C19H33IN4O2 — CID 111710110

IUPAC2-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide
SMILESC/N=C(/NCC(=O)NCCc1ccccc1)NCC(OC)C(C)(C)C.I
InChIInChI=1S/C19H32N4O2.HI/c1-19(2,3)16(25-5)13-22-18(20-4)23-14-17(24)21-12-11-15-9-7-6-8-10-15;/h6-10,16H,11-14H2,1-5H3,(H,21,24)(H2,20,22,23);1H
InChIKeyLPICPJHUIQKGMW-UHFFFAOYSA-N
MW476.40 g/mol
LogP2.19
Rot. Bonds8

About 2-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide

2-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide (PubChem CID 111710110) has the molecular formula C19H33IN4O2 and a molecular weight of 476.40 g/mol. Its IUPAC name is 2-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide
PubChem CID111710110
Molecular FormulaC19H33IN4O2
Molecular Weight476.40 g/mol
Exact Mass476.16
IUPAC Name2-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide
SMILESC/N=C(/NCC(=O)NCCc1ccccc1)NCC(OC)C(C)(C)C.I
InChIInChI=1S/C19H32N4O2.HI/c1-19(2,3)16(25-5)13-22-18(20-4)23-14-17(24)21-12-11-15-9-7-6-8-10-15;/h6-10,16H,11-14H2,1-5H3,(H,21,24)(H2,20,22,23);1H
InChIKeyLPICPJHUIQKGMW-UHFFFAOYSA-N
XLogP2.19
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.40
LogP ≤ 52.19
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(2-methoxy-3,3-dimethylbutyl)-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111710614
2-[(N'-methyl-N-propylcarbamimidoyl)amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111226914
2-[[N'-methyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111948604
2-[[N'-methyl-N-[2-(2-methylphenoxy)propyl]carbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111686397
2-[(N-butyl-N'-methylcarbamimidoyl)amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111149751
2-[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide
CID 111677918
1-(2-methoxy-3,3-dimethylbutyl)-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111710854
1-[2-(dimethylamino)-3-phenylpropyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide
CID 111710350
2-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111588914
N-benzyl-2-[[N-[2-(4-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111169651
2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111223424
2-[[N'-methyl-N-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]-N-(2-phenylethyl)acetamide
CID 111970962

Frequently Asked Questions

What is the IUPAC name of 2-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide?
The IUPAC name of 2-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide (CID 111710110) is 2-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide.
What is the SMILES notation for 2-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide?
The canonical SMILES for 2-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide is C/N=C(/NCC(=O)NCCc1ccccc1)NCC(OC)C(C)(C)C.I.
What is the InChIKey of 2-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide?
The InChIKey is LPICPJHUIQKGMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O2.HI/c1-19(2,3)16(25-5)13-22-18(20-4)23-14-17(24)21-12-11-15-9-7-6-8-10-15;/h6-10,16H,11-14H2,1-5H3,(H,21,24)(H2,20,22,23);1H.
What are the key properties of 2-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide?
2-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide has a molecular weight of 476.40 g/mol, XLogP of 2.19, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide is sourced from PubChem (CID 111710110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).