N-tert-butyl-2-[[N'-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-N-ethylcarbamimidoyl]-methylamino]acetamide

C19H30F2N4O3 — CID 111501475

IUPACN-tert-butyl-2-[[N'-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-N-ethylcarbamimidoyl]-methylamino]acetamide
SMILESCCN/C(=N\Cc1ccc(OC)cc1OC(F)F)N(C)CC(=O)NC(C)(C)C
InChIInChI=1S/C19H30F2N4O3/c1-7-22-18(25(5)12-16(26)24-19(2,3)4)23-11-13-8-9-14(27-6)10-15(13)28-17(20)21/h8-10,17H,7,11-12H2,1-6H3,(H,22,23)(H,24,26)
InChIKeySHIXIGPNJRZKFD-UHFFFAOYSA-N
MW400.47 g/mol
LogP2.61
Rot. Bonds8

About N-tert-butyl-2-[[N'-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-N-ethylcarbamimidoyl]-methylamino]acetamide

N-tert-butyl-2-[[N'-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-N-ethylcarbamimidoyl]-methylamino]acetamide (PubChem CID 111501475) has the molecular formula C19H30F2N4O3 and a molecular weight of 400.47 g/mol. Its IUPAC name is N-tert-butyl-2-[[N'-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-N-ethylcarbamimidoyl]-methylamino]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[N'-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-N-ethylcarbamimidoyl]-methylamino]acetamide
PubChem CID111501475
Molecular FormulaC19H30F2N4O3
Molecular Weight400.47 g/mol
Exact Mass400.23
IUPAC NameN-tert-butyl-2-[[N'-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-N-ethylcarbamimidoyl]-methylamino]acetamide
SMILESCCN/C(=N\Cc1ccc(OC)cc1OC(F)F)N(C)CC(=O)NC(C)(C)C
InChIInChI=1S/C19H30F2N4O3/c1-7-22-18(25(5)12-16(26)24-19(2,3)4)23-11-13-8-9-14(27-6)10-15(13)28-17(20)21/h8-10,17H,7,11-12H2,1-6H3,(H,22,23)(H,24,26)
InChIKeySHIXIGPNJRZKFD-UHFFFAOYSA-N
XLogP2.61
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-ethyl-N'-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]-methylamino]acetamide
CID 111499721
2-[[N'-[(4-bromo-2-fluorophenyl)methyl]-N-ethylcarbamimidoyl]-methylamino]-N-tert-butylacetamide
CID 111977471
N-tert-butyl-2-[[N-ethyl-N'-[2-(4-fluorophenoxy)propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111497878
4-acetyl-N'-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-N-ethylpiperazine-1-carboximidamide
CID 111493650
2-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide
CID 111499984
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-(3-methylphenoxy)propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111502668
N-tert-butyl-2-[[N'-[[2-(difluoromethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111383122
methyl 3-[[[(2,4-dimethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]propanoate;hydroiodide
CID 111297238
1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-1-methylguanidine
CID 111297281
N-tert-butyl-2-[[N-ethyl-N'-[2-hydroxy-3-(3-methylphenoxy)propyl]carbamimidoyl]-methylamino]acetamide
CID 111378772

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[N'-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-N-ethylcarbamimidoyl]-methylamino]acetamide?
The IUPAC name of N-tert-butyl-2-[[N'-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-N-ethylcarbamimidoyl]-methylamino]acetamide (CID 111501475) is N-tert-butyl-2-[[N'-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-N-ethylcarbamimidoyl]-methylamino]acetamide.
What is the SMILES notation for N-tert-butyl-2-[[N'-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-N-ethylcarbamimidoyl]-methylamino]acetamide?
The canonical SMILES for N-tert-butyl-2-[[N'-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-N-ethylcarbamimidoyl]-methylamino]acetamide is CCN/C(=N\Cc1ccc(OC)cc1OC(F)F)N(C)CC(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-2-[[N'-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-N-ethylcarbamimidoyl]-methylamino]acetamide?
The InChIKey is SHIXIGPNJRZKFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30F2N4O3/c1-7-22-18(25(5)12-16(26)24-19(2,3)4)23-11-13-8-9-14(27-6)10-15(13)28-17(20)21/h8-10,17H,7,11-12H2,1-6H3,(H,22,23)(H,24,26).
What are the key properties of N-tert-butyl-2-[[N'-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-N-ethylcarbamimidoyl]-methylamino]acetamide?
N-tert-butyl-2-[[N'-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-N-ethylcarbamimidoyl]-methylamino]acetamide has a molecular weight of 400.47 g/mol, XLogP of 2.61, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[N'-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-N-ethylcarbamimidoyl]-methylamino]acetamide is sourced from PubChem (CID 111501475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).