N-tert-butyl-2-[[N'-methyl-N-(2-naphthalen-1-ylethyl)carbamimidoyl]amino]acetamide;hydroiodide

C20H29IN4O — CID 111383661

IUPACN-tert-butyl-2-[[N'-methyl-N-(2-naphthalen-1-ylethyl)carbamimidoyl]amino]acetamide;hydroiodide
SMILESC/N=C(/NCCc1cccc2ccccc12)NCC(=O)NC(C)(C)C.I
InChIInChI=1S/C20H28N4O.HI/c1-20(2,3)24-18(25)14-23-19(21-4)22-13-12-16-10-7-9-15-8-5-6-11-17(15)16;/h5-11H,12-14H2,1-4H3,(H,24,25)(H2,21,22,23);1H
InChIKeyUQBQGJNRYUMRMM-UHFFFAOYSA-N
MW468.38 g/mol
LogP3.08
Rot. Bonds5

About N-tert-butyl-2-[[N'-methyl-N-(2-naphthalen-1-ylethyl)carbamimidoyl]amino]acetamide;hydroiodide

N-tert-butyl-2-[[N'-methyl-N-(2-naphthalen-1-ylethyl)carbamimidoyl]amino]acetamide;hydroiodide (PubChem CID 111383661) has the molecular formula C20H29IN4O and a molecular weight of 468.38 g/mol. Its IUPAC name is N-tert-butyl-2-[[N'-methyl-N-(2-naphthalen-1-ylethyl)carbamimidoyl]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-tert-butyl-2-[[N'-methyl-N-(2-naphthalen-1-ylethyl)carbamimidoyl]amino]acetamide;hydroiodide
PubChem CID111383661
Molecular FormulaC20H29IN4O
Molecular Weight468.38 g/mol
Exact Mass468.14
IUPAC NameN-tert-butyl-2-[[N'-methyl-N-(2-naphthalen-1-ylethyl)carbamimidoyl]amino]acetamide;hydroiodide
SMILESC/N=C(/NCCc1cccc2ccccc12)NCC(=O)NC(C)(C)C.I
InChIInChI=1S/C20H28N4O.HI/c1-20(2,3)24-18(25)14-23-19(21-4)22-13-12-16-10-7-9-15-8-5-6-11-17(15)16;/h5-11H,12-14H2,1-4H3,(H,24,25)(H2,21,22,23);1H
InChIKeyUQBQGJNRYUMRMM-UHFFFAOYSA-N
XLogP3.08
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.38
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111362723
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CID 111383121
N-tert-butyl-2-[[N'-methyl-N-[2-(2,3,4-trimethoxyphenyl)ethyl]carbamimidoyl]amino]acetamide
CID 111384699
N-tert-butyl-2-[[N-[2-(2,4-difluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111786642
N-tert-butyl-2-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]acetamide
CID 111193428
N-tert-butyl-2-[[N-(isoquinolin-1-ylmethyl)-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111383294
2-[[N-[2-[benzyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide
CID 111385049
N-[3-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111385517
N-tert-butyl-2-[[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111174151
N-tert-butyl-2-[[N'-methyl-N-(3-phenylbutyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111383398
N-tert-butyl-2-[[N-[(2,3-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111385307
N-tert-butyl-2-[[N-[2-(3-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111384912

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[N'-methyl-N-(2-naphthalen-1-ylethyl)carbamimidoyl]amino]acetamide;hydroiodide?
The IUPAC name of N-tert-butyl-2-[[N'-methyl-N-(2-naphthalen-1-ylethyl)carbamimidoyl]amino]acetamide;hydroiodide (CID 111383661) is N-tert-butyl-2-[[N'-methyl-N-(2-naphthalen-1-ylethyl)carbamimidoyl]amino]acetamide;hydroiodide.
What is the SMILES notation for N-tert-butyl-2-[[N'-methyl-N-(2-naphthalen-1-ylethyl)carbamimidoyl]amino]acetamide;hydroiodide?
The canonical SMILES for N-tert-butyl-2-[[N'-methyl-N-(2-naphthalen-1-ylethyl)carbamimidoyl]amino]acetamide;hydroiodide is C/N=C(/NCCc1cccc2ccccc12)NCC(=O)NC(C)(C)C.I.
What is the InChIKey of N-tert-butyl-2-[[N'-methyl-N-(2-naphthalen-1-ylethyl)carbamimidoyl]amino]acetamide;hydroiodide?
The InChIKey is UQBQGJNRYUMRMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O.HI/c1-20(2,3)24-18(25)14-23-19(21-4)22-13-12-16-10-7-9-15-8-5-6-11-17(15)16;/h5-11H,12-14H2,1-4H3,(H,24,25)(H2,21,22,23);1H.
What are the key properties of N-tert-butyl-2-[[N'-methyl-N-(2-naphthalen-1-ylethyl)carbamimidoyl]amino]acetamide;hydroiodide?
N-tert-butyl-2-[[N'-methyl-N-(2-naphthalen-1-ylethyl)carbamimidoyl]amino]acetamide;hydroiodide has a molecular weight of 468.38 g/mol, XLogP of 3.08, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[N'-methyl-N-(2-naphthalen-1-ylethyl)carbamimidoyl]amino]acetamide;hydroiodide is sourced from PubChem (CID 111383661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).