2-[[N-[1-(2-methoxy-5-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide

C17H25F3N4O2 — CID 111501519

IUPAC2-[[N-[1-(2-methoxy-5-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
SMILESC/N=C(\NCC(=O)N(C)CC(F)(F)F)NC(C)c1cc(C)ccc1OC
InChIInChI=1S/C17H25F3N4O2/c1-11-6-7-14(26-5)13(8-11)12(2)23-16(21-3)22-9-15(25)24(4)10-17(18,19)20/h6-8,12H,9-10H2,1-5H3,(H2,21,22,23)
InChIKeyPMKDMBPFRYWVOI-UHFFFAOYSA-N
MW374.41 g/mol
LogP2.25
Rot. Bonds6

About 2-[[N-[1-(2-methoxy-5-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide

2-[[N-[1-(2-methoxy-5-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 111501519) has the molecular formula C17H25F3N4O2 and a molecular weight of 374.41 g/mol. Its IUPAC name is 2-[[N-[1-(2-methoxy-5-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[[N-[1-(2-methoxy-5-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID111501519
Molecular FormulaC17H25F3N4O2
Molecular Weight374.41 g/mol
Exact Mass374.19
IUPAC Name2-[[N-[1-(2-methoxy-5-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
SMILESC/N=C(\NCC(=O)N(C)CC(F)(F)F)NC(C)c1cc(C)ccc1OC
InChIInChI=1S/C17H25F3N4O2/c1-11-6-7-14(26-5)13(8-11)12(2)23-16(21-3)22-9-15(25)24(4)10-17(18,19)20/h6-8,12H,9-10H2,1-5H3,(H2,21,22,23)
InChIKeyPMKDMBPFRYWVOI-UHFFFAOYSA-N
XLogP2.25
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.41
LogP ≤ 52.25
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

1-ethyl-3-[1-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 75371872
2-[[N-[1-(1-benzofuran-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 111501433
2,2,2-trifluoro-N-[1-(2-methoxy-5-methylphenyl)ethyl]acetamide
CID 62490240
2-ethyl-N-[1-(2-methoxy-5-methylphenyl)ethyl]butanamide
CID 78813044
1-[2-(2,6-dioxopiperidin-1-yl)ethyl]-3-[1-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine
CID 111501517
N-[1-(2-methoxy-5-methylphenyl)ethyl]-3,3-dimethylbutanamide
CID 51212300
N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-4-(trifluoromethyl)benzamide
CID 9048385
2-[[N-[2-(4-methoxyphenoxy)ethyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 111501645
N-[1-(2-methoxy-5-methylphenyl)ethyl]-2-(propan-2-ylamino)acetamide
CID 60842890
2-[3-[[[N-[1-(2-methoxy-5-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111985039
1-[1-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 111386410
N-[1-(2-methoxy-5-methylphenyl)ethyl]-3,4-dimethylbenzamide
CID 84966349

Frequently Asked Questions

What is the IUPAC name of 2-[[N-[1-(2-methoxy-5-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[[N-[1-(2-methoxy-5-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide (CID 111501519) is 2-[[N-[1-(2-methoxy-5-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[[N-[1-(2-methoxy-5-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[[N-[1-(2-methoxy-5-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide is C/N=C(\NCC(=O)N(C)CC(F)(F)F)NC(C)c1cc(C)ccc1OC.
What is the InChIKey of 2-[[N-[1-(2-methoxy-5-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is PMKDMBPFRYWVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F3N4O2/c1-11-6-7-14(26-5)13(8-11)12(2)23-16(21-3)22-9-15(25)24(4)10-17(18,19)20/h6-8,12H,9-10H2,1-5H3,(H2,21,22,23).
What are the key properties of 2-[[N-[1-(2-methoxy-5-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide?
2-[[N-[1-(2-methoxy-5-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 374.41 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-[1-(2-methoxy-5-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 111501519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).