N-tert-butyl-2-[[N'-methyl-N-[2-(4-propan-2-ylphenoxy)ethyl]carbamimidoyl]amino]acetamide

C19H32N4O2 — CID 111382845

IUPACN-tert-butyl-2-[[N'-methyl-N-[2-(4-propan-2-ylphenoxy)ethyl]carbamimidoyl]amino]acetamide
SMILESC/N=C(/NCCOc1ccc(C(C)C)cc1)NCC(=O)NC(C)(C)C
InChIInChI=1S/C19H32N4O2/c1-14(2)15-7-9-16(10-8-15)25-12-11-21-18(20-6)22-13-17(24)23-19(3,4)5/h7-10,14H,11-13H2,1-6H3,(H,23,24)(H2,20,21,22)
InChIKeyZLUCDQLOQCPCQA-UHFFFAOYSA-N
MW348.49 g/mol
LogP2.27
Rot. Bonds7

About N-tert-butyl-2-[[N'-methyl-N-[2-(4-propan-2-ylphenoxy)ethyl]carbamimidoyl]amino]acetamide

N-tert-butyl-2-[[N'-methyl-N-[2-(4-propan-2-ylphenoxy)ethyl]carbamimidoyl]amino]acetamide (PubChem CID 111382845) has the molecular formula C19H32N4O2 and a molecular weight of 348.49 g/mol. Its IUPAC name is N-tert-butyl-2-[[N'-methyl-N-[2-(4-propan-2-ylphenoxy)ethyl]carbamimidoyl]amino]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[N'-methyl-N-[2-(4-propan-2-ylphenoxy)ethyl]carbamimidoyl]amino]acetamide
PubChem CID111382845
Molecular FormulaC19H32N4O2
Molecular Weight348.49 g/mol
Exact Mass348.25
IUPAC NameN-tert-butyl-2-[[N'-methyl-N-[2-(4-propan-2-ylphenoxy)ethyl]carbamimidoyl]amino]acetamide
SMILESC/N=C(/NCCOc1ccc(C(C)C)cc1)NCC(=O)NC(C)(C)C
InChIInChI=1S/C19H32N4O2/c1-14(2)15-7-9-16(10-8-15)25-12-11-21-18(20-6)22-13-17(24)23-19(3,4)5/h7-10,14H,11-13H2,1-6H3,(H,23,24)(H2,20,21,22)
InChIKeyZLUCDQLOQCPCQA-UHFFFAOYSA-N
XLogP2.27
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-phenoxyethyl)carbamimidoyl]amino]acetamide
CID 111005689
N-tert-butyl-2-[[N'-methyl-N-[2-(4-prop-2-ynoxyphenyl)ethyl]carbamimidoyl]amino]acetamide
CID 111385070
N-tert-butyl-2-[[N'-methyl-N-(3-phenylbutyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111383398
2-hydroxy-N-[2-(4-propan-2-ylphenoxy)ethyl]acetamide
CID 94687173
2-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide
CID 111240098
N-tert-butyl-2-[[N'-methyl-N-(2-phenoxypropyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111788740
2-[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide
CID 111499730
2-methyl-1-[2-(4-propan-2-ylphenoxy)ethyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110968847
N-tert-butyl-2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]acetamide
CID 111223979
N-methyl-3-[2-[[N'-methyl-N-[2-(4-propan-2-ylphenoxy)ethyl]carbamimidoyl]amino]ethyl]benzamide
CID 111632030
N-tert-butyl-2-[[N-[1-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111298145
2-(2-methoxyethylamino)-N-[2-(4-propan-2-ylphenoxy)ethyl]acetamide
CID 119735524

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[N'-methyl-N-[2-(4-propan-2-ylphenoxy)ethyl]carbamimidoyl]amino]acetamide?
The IUPAC name of N-tert-butyl-2-[[N'-methyl-N-[2-(4-propan-2-ylphenoxy)ethyl]carbamimidoyl]amino]acetamide (CID 111382845) is N-tert-butyl-2-[[N'-methyl-N-[2-(4-propan-2-ylphenoxy)ethyl]carbamimidoyl]amino]acetamide.
What is the SMILES notation for N-tert-butyl-2-[[N'-methyl-N-[2-(4-propan-2-ylphenoxy)ethyl]carbamimidoyl]amino]acetamide?
The canonical SMILES for N-tert-butyl-2-[[N'-methyl-N-[2-(4-propan-2-ylphenoxy)ethyl]carbamimidoyl]amino]acetamide is C/N=C(/NCCOc1ccc(C(C)C)cc1)NCC(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-2-[[N'-methyl-N-[2-(4-propan-2-ylphenoxy)ethyl]carbamimidoyl]amino]acetamide?
The InChIKey is ZLUCDQLOQCPCQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O2/c1-14(2)15-7-9-16(10-8-15)25-12-11-21-18(20-6)22-13-17(24)23-19(3,4)5/h7-10,14H,11-13H2,1-6H3,(H,23,24)(H2,20,21,22).
What are the key properties of N-tert-butyl-2-[[N'-methyl-N-[2-(4-propan-2-ylphenoxy)ethyl]carbamimidoyl]amino]acetamide?
N-tert-butyl-2-[[N'-methyl-N-[2-(4-propan-2-ylphenoxy)ethyl]carbamimidoyl]amino]acetamide has a molecular weight of 348.49 g/mol, XLogP of 2.27, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[N'-methyl-N-[2-(4-propan-2-ylphenoxy)ethyl]carbamimidoyl]amino]acetamide is sourced from PubChem (CID 111382845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).