N-cyclopropyl-2-[4-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide

C18H25F3N4O2 — CID 109471417

IUPACN-cyclopropyl-2-[4-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide
SMILESC/N=C(/NCCc1ccc(OCC(=O)NC2CC2)cc1)NCCC(F)(F)F
InChIInChI=1S/C18H25F3N4O2/c1-22-17(24-11-9-18(19,20)21)23-10-8-13-2-6-15(7-3-13)27-12-16(26)25-14-4-5-14/h2-3,6-7,14H,4-5,8-12H2,1H3,(H,25,26)(H2,22,23,24)
InChIKeyOBFZEHWADDBQHH-UHFFFAOYSA-N
MW386.42 g/mol
LogP2.00
Rot. Bonds9

About N-cyclopropyl-2-[4-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide

N-cyclopropyl-2-[4-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide (PubChem CID 109471417) has the molecular formula C18H25F3N4O2 and a molecular weight of 386.42 g/mol. Its IUPAC name is N-cyclopropyl-2-[4-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide.

Molecular Properties

Compound NameN-cyclopropyl-2-[4-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide
PubChem CID109471417
Molecular FormulaC18H25F3N4O2
Molecular Weight386.42 g/mol
Exact Mass386.19
IUPAC NameN-cyclopropyl-2-[4-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide
SMILESC/N=C(/NCCc1ccc(OCC(=O)NC2CC2)cc1)NCCC(F)(F)F
InChIInChI=1S/C18H25F3N4O2/c1-22-17(24-11-9-18(19,20)21)23-10-8-13-2-6-15(7-3-13)27-12-16(26)25-14-4-5-14/h2-3,6-7,14H,4-5,8-12H2,1H3,(H,25,26)(H2,22,23,24)
InChIKeyOBFZEHWADDBQHH-UHFFFAOYSA-N
XLogP2.00
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 52.00
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-cyclopropyl-2-[4-[2-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide
CID 111006653
N-cyclopropyl-2-[4-[2-[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide
CID 111276827
N-cyclopropyl-2-[4-[2-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
CID 111395280
2-[4-[2-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide
CID 111239290
N-cyclopropyl-2-[4-[2-[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide
CID 111678654
N-cyclopropyl-2-[4-[2-[[N'-methyl-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide
CID 111372779
N-cyclopropyl-2-[4-[2-[[N'-methyl-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
CID 111372778
N-cyclopropyl-2-[4-[2-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
CID 110971170
N-cyclopropyl-2-[4-[2-[[N'-methyl-N-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide
CID 111644744
N-cyclopropyl-2-[4-[2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide
CID 111261147
N-cyclopropyl-2-[3-[[[N-[2-(4-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111171226
N-cyclopropyl-2-[4-[2-[[N'-methyl-N-[2-(2-methylphenoxy)propyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
CID 111687023

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[4-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide?
The IUPAC name of N-cyclopropyl-2-[4-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide (CID 109471417) is N-cyclopropyl-2-[4-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide.
What is the SMILES notation for N-cyclopropyl-2-[4-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide?
The canonical SMILES for N-cyclopropyl-2-[4-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide is C/N=C(/NCCc1ccc(OCC(=O)NC2CC2)cc1)NCCC(F)(F)F.
What is the InChIKey of N-cyclopropyl-2-[4-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide?
The InChIKey is OBFZEHWADDBQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N4O2/c1-22-17(24-11-9-18(19,20)21)23-10-8-13-2-6-15(7-3-13)27-12-16(26)25-14-4-5-14/h2-3,6-7,14H,4-5,8-12H2,1H3,(H,25,26)(H2,22,23,24).
What are the key properties of N-cyclopropyl-2-[4-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide?
N-cyclopropyl-2-[4-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide has a molecular weight of 386.42 g/mol, XLogP of 2.00, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-[4-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide is sourced from PubChem (CID 109471417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).