N-tert-butyl-2-[[N-ethyl-N'-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]-methylamino]acetamide

C21H36N4O2 — CID 111499721

IUPACN-tert-butyl-2-[[N-ethyl-N'-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]-methylamino]acetamide
SMILESCCN/C(=N\Cc1ccccc1OC(C)(C)C)N(C)CC(=O)NC(C)(C)C
InChIInChI=1S/C21H36N4O2/c1-9-22-19(25(8)15-18(26)24-20(2,3)4)23-14-16-12-10-11-13-17(16)27-21(5,6)7/h10-13H,9,14-15H2,1-8H3,(H,22,23)(H,24,26)
InChIKeyMOLFAEPXJVDWLY-UHFFFAOYSA-N
MW376.55 g/mol
LogP3.18
Rot. Bonds6

About N-tert-butyl-2-[[N-ethyl-N'-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]-methylamino]acetamide

N-tert-butyl-2-[[N-ethyl-N'-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]-methylamino]acetamide (PubChem CID 111499721) has the molecular formula C21H36N4O2 and a molecular weight of 376.55 g/mol. Its IUPAC name is N-tert-butyl-2-[[N-ethyl-N'-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]-methylamino]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[N-ethyl-N'-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]-methylamino]acetamide
PubChem CID111499721
Molecular FormulaC21H36N4O2
Molecular Weight376.55 g/mol
Exact Mass376.28
IUPAC NameN-tert-butyl-2-[[N-ethyl-N'-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]-methylamino]acetamide
SMILESCCN/C(=N\Cc1ccccc1OC(C)(C)C)N(C)CC(=O)NC(C)(C)C
InChIInChI=1S/C21H36N4O2/c1-9-22-19(25(8)15-18(26)24-20(2,3)4)23-14-16-12-10-11-13-17(16)27-21(5,6)7/h10-13H,9,14-15H2,1-8H3,(H,22,23)(H,24,26)
InChIKeyMOLFAEPXJVDWLY-UHFFFAOYSA-N
XLogP3.18
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.55
LogP ≤ 53.18
H-Bond Donors ≤ 52
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

2-[[N'-[(4-bromo-2-fluorophenyl)methyl]-N-ethylcarbamimidoyl]-methylamino]-N-tert-butylacetamide
CID 111977471
1-tert-butyl-3-ethyl-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine;hydroiodide
CID 111493893
N-tert-butyl-2-[[N'-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-N-ethylcarbamimidoyl]-methylamino]acetamide
CID 111501475
N-tert-butyl-2-[[N-ethyl-N'-(2-naphthalen-1-ylethyl)carbamimidoyl]-methylamino]acetamide
CID 111378678
N-tert-butyl-2-[[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111503564
N-tert-butyl-2-[[N'-[(3-ethoxy-4-hydroxyphenyl)methyl]-N-ethylcarbamimidoyl]-methylamino]acetamide
CID 111378740
N-tert-butyl-2-[[N-ethyl-N'-(2-ethyl-2-hydroxybutyl)carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111378837
N,N-diethyl-2-[[N-ethyl-N'-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]-methylamino]acetamide
CID 111010527
N-[2-[[N-ethyl-N'-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]ethyl]acetamide
CID 111690518
N-tert-butyl-2-[[N-ethyl-N'-[2-(4-fluorophenoxy)propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111497878
N-tert-butyl-2-[[N-ethyl-N'-[2-(3-methylphenoxy)propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111502668
N-tert-butyl-2-[[N-ethyl-N'-[2-(3-methyl-4-pyridinyl)ethyl]carbamimidoyl]-methylamino]acetamide
CID 109403038

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[N-ethyl-N'-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]-methylamino]acetamide?
The IUPAC name of N-tert-butyl-2-[[N-ethyl-N'-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]-methylamino]acetamide (CID 111499721) is N-tert-butyl-2-[[N-ethyl-N'-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]-methylamino]acetamide.
What is the SMILES notation for N-tert-butyl-2-[[N-ethyl-N'-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]-methylamino]acetamide?
The canonical SMILES for N-tert-butyl-2-[[N-ethyl-N'-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]-methylamino]acetamide is CCN/C(=N\Cc1ccccc1OC(C)(C)C)N(C)CC(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-2-[[N-ethyl-N'-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]-methylamino]acetamide?
The InChIKey is MOLFAEPXJVDWLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O2/c1-9-22-19(25(8)15-18(26)24-20(2,3)4)23-14-16-12-10-11-13-17(16)27-21(5,6)7/h10-13H,9,14-15H2,1-8H3,(H,22,23)(H,24,26).
What are the key properties of N-tert-butyl-2-[[N-ethyl-N'-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]-methylamino]acetamide?
N-tert-butyl-2-[[N-ethyl-N'-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]-methylamino]acetamide has a molecular weight of 376.55 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 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-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]-methylamino]acetamide is sourced from PubChem (CID 111499721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).