2-[[N-[2-[benzyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide

C18H32IN5O — CID 111385049

IUPAC2-[[N-[2-[benzyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide
SMILESC/N=C(/NCCN(C)Cc1ccccc1)NCC(=O)NC(C)(C)C.I
InChIInChI=1S/C18H31N5O.HI/c1-18(2,3)22-16(24)13-21-17(19-4)20-11-12-23(5)14-15-9-7-6-8-10-15;/h6-10H,11-14H2,1-5H3,(H,22,24)(H2,19,20,21);1H
InChIKeyHHZPIAFBDBCCAZ-UHFFFAOYSA-N
MW461.39 g/mol
LogP1.82
Rot. Bonds7

About 2-[[N-[2-[benzyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide

2-[[N-[2-[benzyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide (PubChem CID 111385049) has the molecular formula C18H32IN5O and a molecular weight of 461.39 g/mol. Its IUPAC name is 2-[[N-[2-[benzyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N-[2-[benzyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide
PubChem CID111385049
Molecular FormulaC18H32IN5O
Molecular Weight461.39 g/mol
Exact Mass461.17
IUPAC Name2-[[N-[2-[benzyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide
SMILESC/N=C(/NCCN(C)Cc1ccccc1)NCC(=O)NC(C)(C)C.I
InChIInChI=1S/C18H31N5O.HI/c1-18(2,3)22-16(24)13-21-17(19-4)20-11-12-23(5)14-15-9-7-6-8-10-15;/h6-10H,11-14H2,1-5H3,(H,22,24)(H2,19,20,21);1H
InChIKeyHHZPIAFBDBCCAZ-UHFFFAOYSA-N
XLogP1.82
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.39
LogP ≤ 51.82
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

N-tert-butyl-2-[[N'-methyl-N-[4-(N-methylanilino)butyl]carbamimidoyl]amino]acetamide
CID 111382923
N-[3-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111385517
N-tert-butyl-2-[[N-[2-(N-ethyl-2-methylanilino)ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111384594
N-tert-butyl-2-[[N'-methyl-N-(3-phenylbutyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111383398
N-tert-butyl-2-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]acetamide
CID 111005689
N-tert-butyl-2-[[N'-methyl-N-(2-naphthalen-1-ylethyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111383661
N-[2-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide
CID 111385169
2-[[N-[2-(benzenesulfonyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide
CID 111382785
N-tert-butyl-2-[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111248158
1-[2-[benzyl(methyl)amino]ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111232999
N-tert-butyl-2-[[N-[[4-(diethylaminomethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111385285
N-benzyl-2-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]acetamide
CID 110965255

Frequently Asked Questions

What is the IUPAC name of 2-[[N-[2-[benzyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide?
The IUPAC name of 2-[[N-[2-[benzyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide (CID 111385049) is 2-[[N-[2-[benzyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide.
What is the SMILES notation for 2-[[N-[2-[benzyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide?
The canonical SMILES for 2-[[N-[2-[benzyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide is C/N=C(/NCCN(C)Cc1ccccc1)NCC(=O)NC(C)(C)C.I.
What is the InChIKey of 2-[[N-[2-[benzyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide?
The InChIKey is HHZPIAFBDBCCAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O.HI/c1-18(2,3)22-16(24)13-21-17(19-4)20-11-12-23(5)14-15-9-7-6-8-10-15;/h6-10H,11-14H2,1-5H3,(H,22,24)(H2,19,20,21);1H.
What are the key properties of 2-[[N-[2-[benzyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide?
2-[[N-[2-[benzyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide has a molecular weight of 461.39 g/mol, XLogP of 1.82, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-[2-[benzyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide is sourced from PubChem (CID 111385049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).