N-tert-butyl-2-[[N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide

C18H27F3N4O3 — CID 111383155

IUPACN-tert-butyl-2-[[N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide
SMILESC/N=C(\NCC(=O)NC(C)(C)C)NCc1ccc(OCC(F)(F)F)c(OC)c1
InChIInChI=1S/C18H27F3N4O3/c1-17(2,3)25-15(26)10-24-16(22-4)23-9-12-6-7-13(14(8-12)27-5)28-11-18(19,20)21/h6-8H,9-11H2,1-5H3,(H,25,26)(H2,22,23,24)
InChIKeyWKTHUYKZMQUKBO-UHFFFAOYSA-N
MW404.43 g/mol
LogP2.22
Rot. Bonds7

About N-tert-butyl-2-[[N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide

N-tert-butyl-2-[[N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide (PubChem CID 111383155) has the molecular formula C18H27F3N4O3 and a molecular weight of 404.43 g/mol. Its IUPAC name is N-tert-butyl-2-[[N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide
PubChem CID111383155
Molecular FormulaC18H27F3N4O3
Molecular Weight404.43 g/mol
Exact Mass404.20
IUPAC NameN-tert-butyl-2-[[N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide
SMILESC/N=C(\NCC(=O)NC(C)(C)C)NCc1ccc(OCC(F)(F)F)c(OC)c1
InChIInChI=1S/C18H27F3N4O3/c1-17(2,3)25-15(26)10-24-16(22-4)23-9-12-6-7-13(14(8-12)27-5)28-11-18(19,20)21/h6-8H,9-11H2,1-5H3,(H,25,26)(H2,22,23,24)
InChIKeyWKTHUYKZMQUKBO-UHFFFAOYSA-N
XLogP2.22
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 52.22
H-Bond Donors ≤ 53
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-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111384033
N-tert-butyl-2-[[N-[(3-ethoxy-4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111786645
N-tert-butyl-2-[[N-ethyl-N'-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111382646
tert-butyl N-[2-[[N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111885339
N-tert-butyl-2-[[N'-methyl-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]carbamimidoyl]amino]acetamide
CID 111384517
N-tert-butyl-2-[[N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111384754
1-[(3-chlorophenyl)methyl]-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylguanidine
CID 111176806
1-[3-(2-methoxyethoxy)propyl]-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylguanidine
CID 111404495
N-tert-butyl-2-[[N-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111385584
1-[(3-methoxyphenyl)methyl]-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111249800
2-[4-[[(N-tert-butyl-N'-methylcarbamimidoyl)amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide;hydroiodide
CID 110964136
1-[(2,5-difluorophenyl)methyl]-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylguanidine
CID 111903259

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide?
The IUPAC name of N-tert-butyl-2-[[N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide (CID 111383155) is N-tert-butyl-2-[[N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide.
What is the SMILES notation for N-tert-butyl-2-[[N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide?
The canonical SMILES for N-tert-butyl-2-[[N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide is C/N=C(\NCC(=O)NC(C)(C)C)NCc1ccc(OCC(F)(F)F)c(OC)c1.
What is the InChIKey of N-tert-butyl-2-[[N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide?
The InChIKey is WKTHUYKZMQUKBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F3N4O3/c1-17(2,3)25-15(26)10-24-16(22-4)23-9-12-6-7-13(14(8-12)27-5)28-11-18(19,20)21/h6-8H,9-11H2,1-5H3,(H,25,26)(H2,22,23,24).
What are the key properties of N-tert-butyl-2-[[N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide?
N-tert-butyl-2-[[N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide has a molecular weight of 404.43 g/mol, XLogP of 2.22, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide is sourced from PubChem (CID 111383155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).