N-tert-butyl-2-[[N-ethyl-N'-[[2-(propoxymethyl)phenyl]methyl]carbamimidoyl]amino]acetamide

C20H34N4O2 — CID 111382827

IUPACN-tert-butyl-2-[[N-ethyl-N'-[[2-(propoxymethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
SMILESCCCOCc1ccccc1C/N=C(\NCC)NCC(=O)NC(C)(C)C
InChIInChI=1S/C20H34N4O2/c1-6-12-26-15-17-11-9-8-10-16(17)13-22-19(21-7-2)23-14-18(25)24-20(3,4)5/h8-11H,6-7,12-15H2,1-5H3,(H,24,25)(H2,21,22,23)
InChIKeyUWCRDESEHBSFPH-UHFFFAOYSA-N
MW362.52 g/mol
LogP2.58
Rot. Bonds9

About N-tert-butyl-2-[[N-ethyl-N'-[[2-(propoxymethyl)phenyl]methyl]carbamimidoyl]amino]acetamide

N-tert-butyl-2-[[N-ethyl-N'-[[2-(propoxymethyl)phenyl]methyl]carbamimidoyl]amino]acetamide (PubChem CID 111382827) has the molecular formula C20H34N4O2 and a molecular weight of 362.52 g/mol. Its IUPAC name is N-tert-butyl-2-[[N-ethyl-N'-[[2-(propoxymethyl)phenyl]methyl]carbamimidoyl]amino]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[N-ethyl-N'-[[2-(propoxymethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
PubChem CID111382827
Molecular FormulaC20H34N4O2
Molecular Weight362.52 g/mol
Exact Mass362.27
IUPAC NameN-tert-butyl-2-[[N-ethyl-N'-[[2-(propoxymethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
SMILESCCCOCc1ccccc1C/N=C(\NCC)NCC(=O)NC(C)(C)C
InChIInChI=1S/C20H34N4O2/c1-6-12-26-15-17-11-9-8-10-16(17)13-22-19(21-7-2)23-14-18(25)24-20(3,4)5/h8-11H,6-7,12-15H2,1-5H3,(H,24,25)(H2,21,22,23)
InChIKeyUWCRDESEHBSFPH-UHFFFAOYSA-N
XLogP2.58
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.52
LogP ≤ 52.58
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

1,3-diethyl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine
CID 110925827
N-tert-butyl-2-[[N-ethyl-N'-[(2-phenylmethoxyphenyl)methyl]carbamimidoyl]amino]acetamide
CID 111384751
2-[[N'-[(2-butoxy-3-pyridinyl)methyl]-N-ethylcarbamimidoyl]amino]-N-tert-butylacetamide
CID 111383840
N-tert-butyl-2-[[N'-[[2-(tert-butylsulfamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]acetamide
CID 111383381
N-tert-butyl-2-[[N-ethyl-N'-[[4-(phenylmethoxymethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111383619
N-tert-butyl-2-[[N-ethyl-N'-[[2-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111384871
N-tert-butyl-2-[[N-ethyl-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111382595
N-tert-butyl-2-[[N'-[[2-(difluoromethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111383122
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine
CID 111692992
1-ethyl-2-[[2-(propoxymethyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109473118
1-ethyl-3-propan-2-yl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine
CID 111125470
1-tert-butyl-3-ethyl-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 110964508

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[N-ethyl-N'-[[2-(propoxymethyl)phenyl]methyl]carbamimidoyl]amino]acetamide?
The IUPAC name of N-tert-butyl-2-[[N-ethyl-N'-[[2-(propoxymethyl)phenyl]methyl]carbamimidoyl]amino]acetamide (CID 111382827) is N-tert-butyl-2-[[N-ethyl-N'-[[2-(propoxymethyl)phenyl]methyl]carbamimidoyl]amino]acetamide.
What is the SMILES notation for N-tert-butyl-2-[[N-ethyl-N'-[[2-(propoxymethyl)phenyl]methyl]carbamimidoyl]amino]acetamide?
The canonical SMILES for N-tert-butyl-2-[[N-ethyl-N'-[[2-(propoxymethyl)phenyl]methyl]carbamimidoyl]amino]acetamide is CCCOCc1ccccc1C/N=C(\NCC)NCC(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-2-[[N-ethyl-N'-[[2-(propoxymethyl)phenyl]methyl]carbamimidoyl]amino]acetamide?
The InChIKey is UWCRDESEHBSFPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O2/c1-6-12-26-15-17-11-9-8-10-16(17)13-22-19(21-7-2)23-14-18(25)24-20(3,4)5/h8-11H,6-7,12-15H2,1-5H3,(H,24,25)(H2,21,22,23).
What are the key properties of N-tert-butyl-2-[[N-ethyl-N'-[[2-(propoxymethyl)phenyl]methyl]carbamimidoyl]amino]acetamide?
N-tert-butyl-2-[[N-ethyl-N'-[[2-(propoxymethyl)phenyl]methyl]carbamimidoyl]amino]acetamide has a molecular weight of 362.52 g/mol, XLogP of 2.58, 9 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-ethyl-N'-[[2-(propoxymethyl)phenyl]methyl]carbamimidoyl]amino]acetamide is sourced from PubChem (CID 111382827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).