N-tert-butyl-2-[[N'-methyl-N-(3-phenylbutyl)carbamimidoyl]amino]acetamide;hydroiodide

C18H31IN4O — CID 111383398

IUPACN-tert-butyl-2-[[N'-methyl-N-(3-phenylbutyl)carbamimidoyl]amino]acetamide;hydroiodide
SMILESC/N=C(/NCCC(C)c1ccccc1)NCC(=O)NC(C)(C)C.I
InChIInChI=1S/C18H30N4O.HI/c1-14(15-9-7-6-8-10-15)11-12-20-17(19-5)21-13-16(23)22-18(2,3)4;/h6-10,14H,11-13H2,1-5H3,(H,22,23)(H2,19,20,21);1H
InChIKeyOMPVJWCGFOZROF-UHFFFAOYSA-N
MW446.38 g/mol
LogP2.88
Rot. Bonds6

About N-tert-butyl-2-[[N'-methyl-N-(3-phenylbutyl)carbamimidoyl]amino]acetamide;hydroiodide

N-tert-butyl-2-[[N'-methyl-N-(3-phenylbutyl)carbamimidoyl]amino]acetamide;hydroiodide (PubChem CID 111383398) has the molecular formula C18H31IN4O and a molecular weight of 446.38 g/mol. Its IUPAC name is N-tert-butyl-2-[[N'-methyl-N-(3-phenylbutyl)carbamimidoyl]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-tert-butyl-2-[[N'-methyl-N-(3-phenylbutyl)carbamimidoyl]amino]acetamide;hydroiodide
PubChem CID111383398
Molecular FormulaC18H31IN4O
Molecular Weight446.38 g/mol
Exact Mass446.15
IUPAC NameN-tert-butyl-2-[[N'-methyl-N-(3-phenylbutyl)carbamimidoyl]amino]acetamide;hydroiodide
SMILESC/N=C(/NCCC(C)c1ccccc1)NCC(=O)NC(C)(C)C.I
InChIInChI=1S/C18H30N4O.HI/c1-14(15-9-7-6-8-10-15)11-12-20-17(19-5)21-13-16(23)22-18(2,3)4;/h6-10,14H,11-13H2,1-5H3,(H,22,23)(H2,19,20,21);1H
InChIKeyOMPVJWCGFOZROF-UHFFFAOYSA-N
XLogP2.88
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.38
LogP ≤ 52.88
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-[3-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111385517
N-tert-butyl-2-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]acetamide
CID 111005689
2-[[N-[2-[benzyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide
CID 111385049
N-tert-butyl-2-[[N'-methyl-N-(2-phenoxypropyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111788740
2-[[N-[2-(benzenesulfonyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide
CID 111382785
1-amino-2-methyl-3-(3-phenylbutyl)guanidine
CID 116510927
N-tert-butyl-2-[[N'-methyl-N-(2-naphthalen-1-ylethyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111383661
1-(2-ethoxyethyl)-2-methyl-3-(3-phenylbutyl)guanidine;hydroiodide
CID 111894278
N-tert-butyl-2-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111362723
N-tert-butyl-2-[[N'-methyl-N-[4-(N-methylanilino)butyl]carbamimidoyl]amino]acetamide
CID 111382923
N-tert-butyl-2-[[N'-methyl-N-[2-(4-propan-2-ylphenoxy)ethyl]carbamimidoyl]amino]acetamide
CID 111382845
N-tert-butyl-2-[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111248158

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[N'-methyl-N-(3-phenylbutyl)carbamimidoyl]amino]acetamide;hydroiodide?
The IUPAC name of N-tert-butyl-2-[[N'-methyl-N-(3-phenylbutyl)carbamimidoyl]amino]acetamide;hydroiodide (CID 111383398) is N-tert-butyl-2-[[N'-methyl-N-(3-phenylbutyl)carbamimidoyl]amino]acetamide;hydroiodide.
What is the SMILES notation for N-tert-butyl-2-[[N'-methyl-N-(3-phenylbutyl)carbamimidoyl]amino]acetamide;hydroiodide?
The canonical SMILES for N-tert-butyl-2-[[N'-methyl-N-(3-phenylbutyl)carbamimidoyl]amino]acetamide;hydroiodide is C/N=C(/NCCC(C)c1ccccc1)NCC(=O)NC(C)(C)C.I.
What is the InChIKey of N-tert-butyl-2-[[N'-methyl-N-(3-phenylbutyl)carbamimidoyl]amino]acetamide;hydroiodide?
The InChIKey is OMPVJWCGFOZROF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O.HI/c1-14(15-9-7-6-8-10-15)11-12-20-17(19-5)21-13-16(23)22-18(2,3)4;/h6-10,14H,11-13H2,1-5H3,(H,22,23)(H2,19,20,21);1H.
What are the key properties of N-tert-butyl-2-[[N'-methyl-N-(3-phenylbutyl)carbamimidoyl]amino]acetamide;hydroiodide?
N-tert-butyl-2-[[N'-methyl-N-(3-phenylbutyl)carbamimidoyl]amino]acetamide;hydroiodide has a molecular weight of 446.38 g/mol, XLogP of 2.88, 6 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-(3-phenylbutyl)carbamimidoyl]amino]acetamide;hydroiodide is sourced from PubChem (CID 111383398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).