N-(4-carbamimidoylphenyl)-2-hydroxy-N'-(2-hydroxyethyl)-N'-(3,4,5-trifluorophenyl)butanediamide

C19H19F3N4O4 — CID 91348656

IUPACN-(4-carbamimidoylphenyl)-2-hydroxy-N'-(2-hydroxyethyl)-N'-(3,4,5-trifluorophenyl)butanediamide
SMILES[H]/N=C(\N)c1ccc(NC(=O)C(O)CC(=O)N(CCO)c2cc(F)c(F)c(F)c2)cc1
InChIInChI=1S/C19H19F3N4O4/c20-13-7-12(8-14(21)17(13)22)26(5-6-27)16(29)9-15(28)19(30)25-11-3-1-10(2-4-11)18(23)24/h1-4,7-8,15,27-28H,5-6,9H2,(H3,23,24)(H,25,30)
InChIKeyWJORLPMCIKRPOY-UHFFFAOYSA-N
MW424.38 g/mol
LogP1.10
Rot. Bonds8

About N-(4-carbamimidoylphenyl)-2-hydroxy-N'-(2-hydroxyethyl)-N'-(3,4,5-trifluorophenyl)butanediamide

N-(4-carbamimidoylphenyl)-2-hydroxy-N'-(2-hydroxyethyl)-N'-(3,4,5-trifluorophenyl)butanediamide (PubChem CID 91348656) has the molecular formula C19H19F3N4O4 and a molecular weight of 424.38 g/mol. Its IUPAC name is N-(4-carbamimidoylphenyl)-2-hydroxy-N'-(2-hydroxyethyl)-N'-(3,4,5-trifluorophenyl)butanediamide.

Molecular Properties

Compound NameN-(4-carbamimidoylphenyl)-2-hydroxy-N'-(2-hydroxyethyl)-N'-(3,4,5-trifluorophenyl)butanediamide
PubChem CID91348656
Molecular FormulaC19H19F3N4O4
Molecular Weight424.38 g/mol
Exact Mass424.14
IUPAC NameN-(4-carbamimidoylphenyl)-2-hydroxy-N'-(2-hydroxyethyl)-N'-(3,4,5-trifluorophenyl)butanediamide
SMILES[H]/N=C(\N)c1ccc(NC(=O)C(O)CC(=O)N(CCO)c2cc(F)c(F)c(F)c2)cc1
InChIInChI=1S/C19H19F3N4O4/c20-13-7-12(8-14(21)17(13)22)26(5-6-27)16(29)9-15(28)19(30)25-11-3-1-10(2-4-11)18(23)24/h1-4,7-8,15,27-28H,5-6,9H2,(H3,23,24)(H,25,30)
InChIKeyWJORLPMCIKRPOY-UHFFFAOYSA-N
XLogP1.10
TPSA139.74 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.38
LogP ≤ 51.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', '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)-2-hydroxy-N'-(2-hydroxyethyl)-N'-[4-methyl-3-(pyrrolidine-1-carbonyl)phenyl]butanediamide
CID 91591128
N-(4-carbamimidoylphenyl)-N'-[4-[(2-cyclopropylacetyl)amino]phenyl]-N'-(2-hydroxyethyl)butanediamide
CID 70224818
N-(4-carbamimidoylphenyl)-N'-[4-fluoro-3-(morpholine-4-carbonyl)phenyl]-N'-(2-hydroxyethyl)butanediamide
CID 90725074
N-(4-carbamimidoylphenyl)-N'-(2-hydroxyethyl)-N'-(2-oxo-3H-1,3-benzoxazol-6-yl)butanediamide
CID 91238810
N-(4-carbamimidoylphenyl)-N'-(3,3-dimethyl-2,2-dioxo-1H-2,1-benzothiazol-5-yl)-N'-(2-hydroxyethyl)butanediamide
CID 90685408
N-(4-carbamimidoylphenyl)-N'-(2-hydroxyethyl)-N'-(2-propan-2-yloxyphenyl)butanediamide
CID 90828737
N-(4-carbamimidoylphenyl)-2,3,3-trimethylbutanamide
CID 143855441
N'-(4-carbamimidoylphenyl)propanediamide
CID 142702544
N-(4-carbamimidoylphenyl)acetamide;hydrochloride
CID 171776366
1-(4-carbamimidoylphenyl)-3-(4-chlorophenyl)urea
CID 2014
4-[ethyl(2-hydroxyethyl)amino]benzenecarboximidamide
CID 60980240
N,N'-bis(4-carbamimidoylphenyl)dodecanediamide
CID 46883527

Frequently Asked Questions

What is the IUPAC name of N-(4-carbamimidoylphenyl)-2-hydroxy-N'-(2-hydroxyethyl)-N'-(3,4,5-trifluorophenyl)butanediamide?
The IUPAC name of N-(4-carbamimidoylphenyl)-2-hydroxy-N'-(2-hydroxyethyl)-N'-(3,4,5-trifluorophenyl)butanediamide (CID 91348656) is N-(4-carbamimidoylphenyl)-2-hydroxy-N'-(2-hydroxyethyl)-N'-(3,4,5-trifluorophenyl)butanediamide.
What is the SMILES notation for N-(4-carbamimidoylphenyl)-2-hydroxy-N'-(2-hydroxyethyl)-N'-(3,4,5-trifluorophenyl)butanediamide?
The canonical SMILES for N-(4-carbamimidoylphenyl)-2-hydroxy-N'-(2-hydroxyethyl)-N'-(3,4,5-trifluorophenyl)butanediamide is [H]/N=C(\N)c1ccc(NC(=O)C(O)CC(=O)N(CCO)c2cc(F)c(F)c(F)c2)cc1.
What is the InChIKey of N-(4-carbamimidoylphenyl)-2-hydroxy-N'-(2-hydroxyethyl)-N'-(3,4,5-trifluorophenyl)butanediamide?
The InChIKey is WJORLPMCIKRPOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N4O4/c20-13-7-12(8-14(21)17(13)22)26(5-6-27)16(29)9-15(28)19(30)25-11-3-1-10(2-4-11)18(23)24/h1-4,7-8,15,27-28H,5-6,9H2,(H3,23,24)(H,25,30).
What are the key properties of N-(4-carbamimidoylphenyl)-2-hydroxy-N'-(2-hydroxyethyl)-N'-(3,4,5-trifluorophenyl)butanediamide?
N-(4-carbamimidoylphenyl)-2-hydroxy-N'-(2-hydroxyethyl)-N'-(3,4,5-trifluorophenyl)butanediamide has a molecular weight of 424.38 g/mol, XLogP of 1.10, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-carbamimidoylphenyl)-2-hydroxy-N'-(2-hydroxyethyl)-N'-(3,4,5-trifluorophenyl)butanediamide is sourced from PubChem (CID 91348656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).