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

C18H28N4O — CID 111558293

IUPACN-tert-butyl-2-[[N'-methyl-N-[(2-phenylcyclopropyl)methyl]carbamimidoyl]amino]acetamide
SMILESC/N=C(\NCC(=O)NC(C)(C)C)NCC1CC1c1ccccc1
InChIInChI=1S/C18H28N4O/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)
InChIKeyJDDKYXODFITHDC-UHFFFAOYSA-N
MW316.45 g/mol
LogP1.87
Rot. Bonds5

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

N-tert-butyl-2-[[N'-methyl-N-[(2-phenylcyclopropyl)methyl]carbamimidoyl]amino]acetamide (PubChem CID 111558293) has the molecular formula C18H28N4O and a molecular weight of 316.45 g/mol. Its IUPAC name is N-tert-butyl-2-[[N'-methyl-N-[(2-phenylcyclopropyl)methyl]carbamimidoyl]amino]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[N'-methyl-N-[(2-phenylcyclopropyl)methyl]carbamimidoyl]amino]acetamide
PubChem CID111558293
Molecular FormulaC18H28N4O
Molecular Weight316.45 g/mol
Exact Mass316.23
IUPAC NameN-tert-butyl-2-[[N'-methyl-N-[(2-phenylcyclopropyl)methyl]carbamimidoyl]amino]acetamide
SMILESC/N=C(\NCC(=O)NC(C)(C)C)NCC1CC1c1ccccc1
InChIInChI=1S/C18H28N4O/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)
InChIKeyJDDKYXODFITHDC-UHFFFAOYSA-N
XLogP1.87
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 51.87
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'}

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Related Compounds

N-tert-butyl-2-[[N'-methyl-N-[(2-phenylcyclopropyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111558292
2-methyl-1-[(2-methylphenyl)methyl]-3-[(2-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111558570
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-[(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-tert-butyl-2-[[N'-methyl-N-[(2-methylcyclohexyl)methyl]carbamimidoyl]amino]acetamide
CID 111383343
N-tert-butyl-2-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]acetamide
CID 111005689
N-benzyl-2-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]acetamide
CID 110965255
2-[[N-[2-(benzenesulfonyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide
CID 111382785
N-[3-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111385517

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[N'-methyl-N-[(2-phenylcyclopropyl)methyl]carbamimidoyl]amino]acetamide?
The IUPAC name of N-tert-butyl-2-[[N'-methyl-N-[(2-phenylcyclopropyl)methyl]carbamimidoyl]amino]acetamide (CID 111558293) is N-tert-butyl-2-[[N'-methyl-N-[(2-phenylcyclopropyl)methyl]carbamimidoyl]amino]acetamide.
What is the SMILES notation for N-tert-butyl-2-[[N'-methyl-N-[(2-phenylcyclopropyl)methyl]carbamimidoyl]amino]acetamide?
The canonical SMILES for N-tert-butyl-2-[[N'-methyl-N-[(2-phenylcyclopropyl)methyl]carbamimidoyl]amino]acetamide is C/N=C(\NCC(=O)NC(C)(C)C)NCC1CC1c1ccccc1.
What is the InChIKey of N-tert-butyl-2-[[N'-methyl-N-[(2-phenylcyclopropyl)methyl]carbamimidoyl]amino]acetamide?
The InChIKey is JDDKYXODFITHDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O/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).
What are the key properties of N-tert-butyl-2-[[N'-methyl-N-[(2-phenylcyclopropyl)methyl]carbamimidoyl]amino]acetamide?
N-tert-butyl-2-[[N'-methyl-N-[(2-phenylcyclopropyl)methyl]carbamimidoyl]amino]acetamide has a molecular weight of 316.45 g/mol, XLogP of 1.87, 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 is sourced from PubChem (CID 111558293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).