2-[[N-butyl-N'-[[2-(cyclopropylmethoxy)-4-methylphenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

C21H35IN4O2 — CID 110044988

IUPAC2-[[N-butyl-N'-[[2-(cyclopropylmethoxy)-4-methylphenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCCCN/C(=N\Cc1ccc(C)cc1OCC1CC1)NCC(=O)N(C)C.I
InChIInChI=1S/C21H34N4O2.HI/c1-5-6-11-22-21(24-14-20(26)25(3)4)23-13-18-10-7-16(2)12-19(18)27-15-17-8-9-17;/h7,10,12,17H,5-6,8-9,11,13-15H2,1-4H3,(H2,22,23,24);1H
InChIKeyPPLUJASTAMQEPN-UHFFFAOYSA-N
MW502.44 g/mol
LogP3.33
Rot. Bonds10

About 2-[[N-butyl-N'-[[2-(cyclopropylmethoxy)-4-methylphenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

2-[[N-butyl-N'-[[2-(cyclopropylmethoxy)-4-methylphenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110044988) has the molecular formula C21H35IN4O2 and a molecular weight of 502.44 g/mol. Its IUPAC name is 2-[[N-butyl-N'-[[2-(cyclopropylmethoxy)-4-methylphenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N-butyl-N'-[[2-(cyclopropylmethoxy)-4-methylphenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID110044988
Molecular FormulaC21H35IN4O2
Molecular Weight502.44 g/mol
Exact Mass502.18
IUPAC Name2-[[N-butyl-N'-[[2-(cyclopropylmethoxy)-4-methylphenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCCCN/C(=N\Cc1ccc(C)cc1OCC1CC1)NCC(=O)N(C)C.I
InChIInChI=1S/C21H34N4O2.HI/c1-5-6-11-22-21(24-14-20(26)25(3)4)23-13-18-10-7-16(2)12-19(18)27-15-17-8-9-17;/h7,10,12,17H,5-6,8-9,11,13-15H2,1-4H3,(H2,22,23,24);1H
InChIKeyPPLUJASTAMQEPN-UHFFFAOYSA-N
XLogP3.33
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.44
LogP ≤ 53.33
H-Bond Donors ≤ 52
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[[N-butyl-N'-[[2-(cyclopropylmethoxy)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111577852
2-[[N'-[[2-(cyclopropylmethoxy)-4-methylphenyl]methyl]-N-(2-methylsulfanylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110045014
N,N-dimethyl-2-[[N'-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-N-propylcarbamimidoyl]amino]acetamide;hydroiodide
CID 110045190
2-[[N-butyl-N'-[(2-ethoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111365089
2-[[N'-[[2-(2-methoxyethoxy)-4-methylphenyl]methyl]-N-(2-methoxyethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110045371
2-[[N-(cyclohexylmethyl)-N'-[[2-(2-methoxyethoxy)-4-methylphenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110045372
2-[[N'-[(2-butan-2-yloxy-4-methylphenyl)methyl]-N-(3-ethoxypropyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110046088
2-[[N-butyl-N'-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111963843
2-[[N'-[(2-butan-2-yloxy-4-methylphenyl)methyl]-N-(3-ethoxypropyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110046089
2-[[N-cyclopentyl-N'-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110045180
2-[[N-butyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111365177
2-[[N'-[(2-methoxy-4-methylphenyl)methyl]-N-(2-methylprop-2-enyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110046474

Frequently Asked Questions

What is the IUPAC name of 2-[[N-butyl-N'-[[2-(cyclopropylmethoxy)-4-methylphenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[N-butyl-N'-[[2-(cyclopropylmethoxy)-4-methylphenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (CID 110044988) is 2-[[N-butyl-N'-[[2-(cyclopropylmethoxy)-4-methylphenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[N-butyl-N'-[[2-(cyclopropylmethoxy)-4-methylphenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[N-butyl-N'-[[2-(cyclopropylmethoxy)-4-methylphenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is CCCCN/C(=N\Cc1ccc(C)cc1OCC1CC1)NCC(=O)N(C)C.I.
What is the InChIKey of 2-[[N-butyl-N'-[[2-(cyclopropylmethoxy)-4-methylphenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is PPLUJASTAMQEPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O2.HI/c1-5-6-11-22-21(24-14-20(26)25(3)4)23-13-18-10-7-16(2)12-19(18)27-15-17-8-9-17;/h7,10,12,17H,5-6,8-9,11,13-15H2,1-4H3,(H2,22,23,24);1H.
What are the key properties of 2-[[N-butyl-N'-[[2-(cyclopropylmethoxy)-4-methylphenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[N-butyl-N'-[[2-(cyclopropylmethoxy)-4-methylphenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 502.44 g/mol, XLogP of 3.33, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-butyl-N'-[[2-(cyclopropylmethoxy)-4-methylphenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110044988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).