N-(4-carbamimidoylphenyl)-N'-[(1S)-1-[4-(2-hydroxyethoxy)-3-(trifluoromethyl)phenyl]ethyl]propanediamide

C21H23F3N4O4 — CID 59506151

IUPACN-(4-carbamimidoylphenyl)-N'-[(1S)-1-[4-(2-hydroxyethoxy)-3-(trifluoromethyl)phenyl]ethyl]propanediamide
SMILES[H]/N=C(\N)c1ccc(NC(=O)CC(=O)N[C@@H](C)c2ccc(OCCO)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C21H23F3N4O4/c1-12(14-4-7-17(32-9-8-29)16(10-14)21(22,23)24)27-18(30)11-19(31)28-15-5-2-13(3-6-15)20(25)26/h2-7,10,12,29H,8-9,11H2,1H3,(H3,25,26)(H,27,30)(H,28,31)/t12-/m0/s1
InChIKeyAXQACINYAJOLCF-LBPRGKRZSA-N
MW452.43 g/mol
LogP2.57
Rot. Bonds9

About N-(4-carbamimidoylphenyl)-N'-[(1S)-1-[4-(2-hydroxyethoxy)-3-(trifluoromethyl)phenyl]ethyl]propanediamide

N-(4-carbamimidoylphenyl)-N'-[(1S)-1-[4-(2-hydroxyethoxy)-3-(trifluoromethyl)phenyl]ethyl]propanediamide (PubChem CID 59506151) has the molecular formula C21H23F3N4O4 and a molecular weight of 452.43 g/mol. Its IUPAC name is N-(4-carbamimidoylphenyl)-N'-[(1S)-1-[4-(2-hydroxyethoxy)-3-(trifluoromethyl)phenyl]ethyl]propanediamide.

Molecular Properties

Compound NameN-(4-carbamimidoylphenyl)-N'-[(1S)-1-[4-(2-hydroxyethoxy)-3-(trifluoromethyl)phenyl]ethyl]propanediamide
PubChem CID59506151
Molecular FormulaC21H23F3N4O4
Molecular Weight452.43 g/mol
Exact Mass452.17
IUPAC NameN-(4-carbamimidoylphenyl)-N'-[(1S)-1-[4-(2-hydroxyethoxy)-3-(trifluoromethyl)phenyl]ethyl]propanediamide
SMILES[H]/N=C(\N)c1ccc(NC(=O)CC(=O)N[C@@H](C)c2ccc(OCCO)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C21H23F3N4O4/c1-12(14-4-7-17(32-9-8-29)16(10-14)21(22,23)24)27-18(30)11-19(31)28-15-5-2-13(3-6-15)20(25)26/h2-7,10,12,29H,8-9,11H2,1H3,(H3,25,26)(H,27,30)(H,28,31)/t12-/m0/s1
InChIKeyAXQACINYAJOLCF-LBPRGKRZSA-N
XLogP2.57
TPSA137.53 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.43
LogP ≤ 52.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-(4-carbamimidoylphenyl)-N'-[(1S)-1-[4-(2-hydroxyethoxy)-3-(trifluoromethyl)phenyl]ethyl]propanediamide;2,2,2-trifluoroacetic acid
CID 162305560
N-(4-carbamimidoylphenyl)-N'-[1-[4-(2-methoxyethoxy)-3-(trifluoromethyl)phenyl]ethyl]propanediamide
CID 59506134
ethyl 4-[4-[1-[[3-(4-carbamimidoylanilino)-3-oxopropanoyl]amino]ethyl]-2-(trifluoromethyl)phenoxy]butanoate
CID 59506164
N-(4-carbamimidoylphenyl)-N'-[(1S)-1-[4-(pyridin-4-ylmethoxy)-3-(trifluoromethyl)phenyl]ethyl]propanediamide
CID 59506214
N-(4-carbamimidoylphenyl)-N'-[1-[4-(3-hydroxypropylamino)-3-(trifluoromethyl)phenyl]ethyl]propanediamide
CID 59506210
N-(4-carbamimidoylphenyl)-N'-[1-[4-pyridin-4-ylsulfonyl-3-(trifluoromethyl)phenyl]ethyl]propanediamide
CID 59506153
N'-[1-[4-(benzylsulfamoyl)-3-(trifluoromethyl)phenyl]ethyl]-N-(4-carbamimidoylphenyl)propanediamide
CID 59506301
4-[2-[1-[[3-(4-carbamimidoylanilino)-3-oxopropanoyl]amino]ethyl]-4-(trifluoromethyl)phenoxy]butanoic acid
CID 140554230
N-(4-carbamimidoylphenyl)-N'-[1-[4-piperazin-1-ylsulfonyl-3-(trifluoromethyl)phenyl]ethyl]propanediamide
CID 59506236
N-(4-carbamimidoylphenyl)-N'-[(1S)-1-[4-pyridin-4-ylsulfonyl-3-(trifluoromethyl)phenyl]ethyl]propanediamide;methane;2,2,2-trifluoroacetic acid
CID 158720682
N-(4-carbamimidoylphenyl)-N'-[1-[4-[(2-ethoxy-4-pyridinyl)sulfonyl]-3-(trifluoromethyl)phenyl]ethyl]propanediamide;2,2,2-trifluoroacetic acid
CID 159316615
N-(4-carbamimidoylphenyl)-N'-[1-[4-(oxan-3-ylsulfamoyl)-3-(trifluoromethyl)phenyl]ethyl]propanediamide
CID 59506256

Frequently Asked Questions

What is the IUPAC name of N-(4-carbamimidoylphenyl)-N'-[(1S)-1-[4-(2-hydroxyethoxy)-3-(trifluoromethyl)phenyl]ethyl]propanediamide?
The IUPAC name of N-(4-carbamimidoylphenyl)-N'-[(1S)-1-[4-(2-hydroxyethoxy)-3-(trifluoromethyl)phenyl]ethyl]propanediamide (CID 59506151) is N-(4-carbamimidoylphenyl)-N'-[(1S)-1-[4-(2-hydroxyethoxy)-3-(trifluoromethyl)phenyl]ethyl]propanediamide.
What is the SMILES notation for N-(4-carbamimidoylphenyl)-N'-[(1S)-1-[4-(2-hydroxyethoxy)-3-(trifluoromethyl)phenyl]ethyl]propanediamide?
The canonical SMILES for N-(4-carbamimidoylphenyl)-N'-[(1S)-1-[4-(2-hydroxyethoxy)-3-(trifluoromethyl)phenyl]ethyl]propanediamide is [H]/N=C(\N)c1ccc(NC(=O)CC(=O)N[C@@H](C)c2ccc(OCCO)c(C(F)(F)F)c2)cc1.
What is the InChIKey of N-(4-carbamimidoylphenyl)-N'-[(1S)-1-[4-(2-hydroxyethoxy)-3-(trifluoromethyl)phenyl]ethyl]propanediamide?
The InChIKey is AXQACINYAJOLCF-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H23F3N4O4/c1-12(14-4-7-17(32-9-8-29)16(10-14)21(22,23)24)27-18(30)11-19(31)28-15-5-2-13(3-6-15)20(25)26/h2-7,10,12,29H,8-9,11H2,1H3,(H3,25,26)(H,27,30)(H,28,31)/t12-/m0/s1.
What are the key properties of N-(4-carbamimidoylphenyl)-N'-[(1S)-1-[4-(2-hydroxyethoxy)-3-(trifluoromethyl)phenyl]ethyl]propanediamide?
N-(4-carbamimidoylphenyl)-N'-[(1S)-1-[4-(2-hydroxyethoxy)-3-(trifluoromethyl)phenyl]ethyl]propanediamide has a molecular weight of 452.43 g/mol, XLogP of 2.57, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-carbamimidoylphenyl)-N'-[(1S)-1-[4-(2-hydroxyethoxy)-3-(trifluoromethyl)phenyl]ethyl]propanediamide is sourced from PubChem (CID 59506151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).