N-tert-butyl-2-[[N-[[2-(ethoxymethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide

C18H30N4O2 — CID 111384123

IUPACN-tert-butyl-2-[[N-[[2-(ethoxymethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide
SMILESCCOCc1ccccc1CN/C(=N/C)NCC(=O)NC(C)(C)C
InChIInChI=1S/C18H30N4O2/c1-6-24-13-15-10-8-7-9-14(15)11-20-17(19-5)21-12-16(23)22-18(2,3)4/h7-10H,6,11-13H2,1-5H3,(H,22,23)(H2,19,20,21)
InChIKeyCVDDIPFFSNFKIA-UHFFFAOYSA-N
MW334.46 g/mol
LogP1.80
Rot. Bonds7

About N-tert-butyl-2-[[N-[[2-(ethoxymethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide

N-tert-butyl-2-[[N-[[2-(ethoxymethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide (PubChem CID 111384123) has the molecular formula C18H30N4O2 and a molecular weight of 334.46 g/mol. Its IUPAC name is N-tert-butyl-2-[[N-[[2-(ethoxymethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[N-[[2-(ethoxymethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide
PubChem CID111384123
Molecular FormulaC18H30N4O2
Molecular Weight334.46 g/mol
Exact Mass334.24
IUPAC NameN-tert-butyl-2-[[N-[[2-(ethoxymethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide
SMILESCCOCc1ccccc1CN/C(=N/C)NCC(=O)NC(C)(C)C
InChIInChI=1S/C18H30N4O2/c1-6-24-13-15-10-8-7-9-14(15)11-20-17(19-5)21-12-16(23)22-18(2,3)4/h7-10H,6,11-13H2,1-5H3,(H,22,23)(H2,19,20,21)
InChIKeyCVDDIPFFSNFKIA-UHFFFAOYSA-N
XLogP1.80
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(phenoxymethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111385679
N-tert-butyl-2-[[N-[[2-[(2-chlorophenoxy)methyl]phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111776197
N-tert-butyl-2-[[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111174151
N-tert-butyl-2-[[N-[(2-ethoxy-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 75421235
N-tert-butyl-2-[[N-[(2,3-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111385307
1-[(2-chlorophenyl)methyl]-3-[[2-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111175620
N-tert-butyl-2-[[N'-methyl-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111383857
1-butyl-3-[[2-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111152177
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-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111384110
N-tert-butyl-2-[[N-[(2,4-dimethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111383607
1-[[2-(ethoxymethyl)phenyl]methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111847922

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[N-[[2-(ethoxymethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide?
The IUPAC name of N-tert-butyl-2-[[N-[[2-(ethoxymethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide (CID 111384123) is N-tert-butyl-2-[[N-[[2-(ethoxymethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide.
What is the SMILES notation for N-tert-butyl-2-[[N-[[2-(ethoxymethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide?
The canonical SMILES for N-tert-butyl-2-[[N-[[2-(ethoxymethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide is CCOCc1ccccc1CN/C(=N/C)NCC(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-2-[[N-[[2-(ethoxymethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide?
The InChIKey is CVDDIPFFSNFKIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O2/c1-6-24-13-15-10-8-7-9-14(15)11-20-17(19-5)21-12-16(23)22-18(2,3)4/h7-10H,6,11-13H2,1-5H3,(H,22,23)(H2,19,20,21).
What are the key properties of N-tert-butyl-2-[[N-[[2-(ethoxymethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide?
N-tert-butyl-2-[[N-[[2-(ethoxymethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide has a molecular weight of 334.46 g/mol, XLogP of 1.80, 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-[[2-(ethoxymethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide is sourced from PubChem (CID 111384123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).