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

C18H29IN4O — CID 111558292

IUPACN-tert-butyl-2-[[N'-methyl-N-[(2-phenylcyclopropyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
SMILESC/N=C(\NCC(=O)NC(C)(C)C)NCC1CC1c1ccccc1.I
InChIInChI=1S/C18H28N4O.HI/c1-18(2,3)22-16(23)12-21-17(19-4)20-11-14-10-15(14)13-8-6-5-7-9-13;/h5-9,14-15H,10-12H2,1-4H3,(H,22,23)(H2,19,20,21);1H
InChIKeyKKHPPENDZWAUCY-UHFFFAOYSA-N
MW444.36 g/mol
LogP2.49
Rot. Bonds5

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

N-tert-butyl-2-[[N'-methyl-N-[(2-phenylcyclopropyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide (PubChem CID 111558292) has the molecular formula C18H29IN4O and a molecular weight of 444.36 g/mol. Its IUPAC name is N-tert-butyl-2-[[N'-methyl-N-[(2-phenylcyclopropyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-tert-butyl-2-[[N'-methyl-N-[(2-phenylcyclopropyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
PubChem CID111558292
Molecular FormulaC18H29IN4O
Molecular Weight444.36 g/mol
Exact Mass444.14
IUPAC NameN-tert-butyl-2-[[N'-methyl-N-[(2-phenylcyclopropyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
SMILESC/N=C(\NCC(=O)NC(C)(C)C)NCC1CC1c1ccccc1.I
InChIInChI=1S/C18H28N4O.HI/c1-18(2,3)22-16(23)12-21-17(19-4)20-11-14-10-15(14)13-8-6-5-7-9-13;/h5-9,14-15H,10-12H2,1-4H3,(H,22,23)(H2,19,20,21);1H
InChIKeyKKHPPENDZWAUCY-UHFFFAOYSA-N
XLogP2.49
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.36
LogP ≤ 52.49
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'-methyl-N-[(2-phenylcyclopropyl)methyl]carbamimidoyl]amino]acetamide
CID 111558293
2-methyl-1-[(2-methylphenyl)methyl]-3-[(2-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111558570
N-tert-butyl-2-[[N'-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111385639
N-tert-butyl-2-[[N-[[2-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111384547
N-[3-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111385517
N-tert-butyl-2-[[N'-methyl-N-[[2-(phenoxymethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111385679
N-[(2-phenylcyclopropyl)methyl]acetamide
CID 70274109
N-[[(1R,2R)-2-phenylcyclopropyl]methyl]acetamide
CID 70274106
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
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(2-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111558538
2-[[N-(1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide
CID 111382894

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[N'-methyl-N-[(2-phenylcyclopropyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide?
The IUPAC name of N-tert-butyl-2-[[N'-methyl-N-[(2-phenylcyclopropyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide (CID 111558292) is N-tert-butyl-2-[[N'-methyl-N-[(2-phenylcyclopropyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide.
What is the SMILES notation for N-tert-butyl-2-[[N'-methyl-N-[(2-phenylcyclopropyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide?
The canonical SMILES for N-tert-butyl-2-[[N'-methyl-N-[(2-phenylcyclopropyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide is C/N=C(\NCC(=O)NC(C)(C)C)NCC1CC1c1ccccc1.I.
What is the InChIKey of N-tert-butyl-2-[[N'-methyl-N-[(2-phenylcyclopropyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide?
The InChIKey is KKHPPENDZWAUCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O.HI/c1-18(2,3)22-16(23)12-21-17(19-4)20-11-14-10-15(14)13-8-6-5-7-9-13;/h5-9,14-15H,10-12H2,1-4H3,(H,22,23)(H2,19,20,21);1H.
What are the key properties of N-tert-butyl-2-[[N'-methyl-N-[(2-phenylcyclopropyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide?
N-tert-butyl-2-[[N'-methyl-N-[(2-phenylcyclopropyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide has a molecular weight of 444.36 g/mol, XLogP of 2.49, 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-phenylcyclopropyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide is sourced from PubChem (CID 111558292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).