propyl 3-[2-(1-aminoethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate;propyl 3-[2-(1-aminoethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate

C48H49FN6O6 — CID 161008518

IUPACpropyl 3-[2-(1-aminoethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate;propyl 3-[2-(1-aminoethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate
SMILESCCCOC(=O)c1cccc(-c2cc(C(=O)Nc3ccncc3)ccc2C(C)N)c1.CCCOC(=O)c1cccc(-c2cc(C(=O)Nc3ccncc3F)ccc2C(C)N)c1
InChIInChI=1S/C24H24FN3O3.C24H25N3O3/c1-3-11-31-24(30)18-6-4-5-16(12-18)20-13-17(7-8-19(20)15(2)26)23(29)28-22-9-10-27-14-21(22)25;1-3-13-30-24(29)19-6-4-5-17(14-19)22-15-18(7-8-21(22)16(2)25)23(28)27-20-9-11-26-12-10-20/h4-10,12-15H,3,11,26H2,1-2H3,(H,27,28,29);4-12,14-16H,3,13,25H2,1-2H3,(H,26,27,28)
InChIKeyTWVAKNPSDFSSFR-UHFFFAOYSA-N
MW824.95 g/mol
LogP9.31
Rot. Bonds14

About propyl 3-[2-(1-aminoethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate;propyl 3-[2-(1-aminoethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate

propyl 3-[2-(1-aminoethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate;propyl 3-[2-(1-aminoethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate (PubChem CID 161008518) has the molecular formula C48H49FN6O6 and a molecular weight of 824.95 g/mol. Its IUPAC name is propyl 3-[2-(1-aminoethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate;propyl 3-[2-(1-aminoethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate.

Molecular Properties

Compound Namepropyl 3-[2-(1-aminoethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate;propyl 3-[2-(1-aminoethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate
PubChem CID161008518
Molecular FormulaC48H49FN6O6
Molecular Weight824.95 g/mol
Exact Mass824.37
IUPAC Namepropyl 3-[2-(1-aminoethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate;propyl 3-[2-(1-aminoethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate
SMILESCCCOC(=O)c1cccc(-c2cc(C(=O)Nc3ccncc3)ccc2C(C)N)c1.CCCOC(=O)c1cccc(-c2cc(C(=O)Nc3ccncc3F)ccc2C(C)N)c1
InChIInChI=1S/C24H24FN3O3.C24H25N3O3/c1-3-11-31-24(30)18-6-4-5-16(12-18)20-13-17(7-8-19(20)15(2)26)23(29)28-22-9-10-27-14-21(22)25;1-3-13-30-24(29)19-6-4-5-17(14-19)22-15-18(7-8-21(22)16(2)25)23(28)27-20-9-11-26-12-10-20/h4-10,12-15H,3,11,26H2,1-2H3,(H,27,28,29);4-12,14-16H,3,13,25H2,1-2H3,(H,26,27,28)
InChIKeyTWVAKNPSDFSSFR-UHFFFAOYSA-N
XLogP9.31
TPSA188.62 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.95
LogP ≤ 59.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze propyl 3-[2-(1-aminoethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate;propyl 3-[2-(1-aminoethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate with MolForge

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Related Compounds

phenyl 3-[2-(1-aminoethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate
CID 89287386
2-phenylethyl 3-[2-(1-aminoethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate
CID 71115628
4-(1-aminoethyl)-3-pyridin-3-yl-N-pyridin-4-ylbenzamide
CID 16666141
butyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate
CID 71115480
[(2R)-butan-2-yl] 2-[4-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]phenyl]acetate
CID 71506239
2-[3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]phenyl]acetic acid
CID 118737324
methyl 4-[[3-[2-(aminomethyl)-5-[2-(3-fluoro-4-pyridinyl)acetyl]phenyl]benzoyl]amino]-3-fluorobenzoate
CID 149474831
4-(1-aminoethyl)-3-(3-aminopropoxy)-N-pyridin-4-ylbenzamide;trihydrochloride
CID 69076885
4-(1-aminoethyl)-3-(3-hydroxypropoxy)-N-pyridin-4-ylbenzamide
CID 16665897
benzyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate
CID 72546521
butyl 3-(pyridine-4-carbonylamino)benzoate
CID 19171649
4-(1-aminoethyl)-3-(3-aminopropyl)-N-pyridin-4-ylbenzamide
CID 16665899

Frequently Asked Questions

What is the IUPAC name of propyl 3-[2-(1-aminoethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate;propyl 3-[2-(1-aminoethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate?
The IUPAC name of propyl 3-[2-(1-aminoethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate;propyl 3-[2-(1-aminoethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate (CID 161008518) is propyl 3-[2-(1-aminoethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate;propyl 3-[2-(1-aminoethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate.
What is the SMILES notation for propyl 3-[2-(1-aminoethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate;propyl 3-[2-(1-aminoethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate?
The canonical SMILES for propyl 3-[2-(1-aminoethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate;propyl 3-[2-(1-aminoethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate is CCCOC(=O)c1cccc(-c2cc(C(=O)Nc3ccncc3)ccc2C(C)N)c1.CCCOC(=O)c1cccc(-c2cc(C(=O)Nc3ccncc3F)ccc2C(C)N)c1.
What is the InChIKey of propyl 3-[2-(1-aminoethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate;propyl 3-[2-(1-aminoethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate?
The InChIKey is TWVAKNPSDFSSFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3O3.C24H25N3O3/c1-3-11-31-24(30)18-6-4-5-16(12-18)20-13-17(7-8-19(20)15(2)26)23(29)28-22-9-10-27-14-21(22)25;1-3-13-30-24(29)19-6-4-5-17(14-19)22-15-18(7-8-21(22)16(2)25)23(28)27-20-9-11-26-12-10-20/h4-10,12-15H,3,11,26H2,1-2H3,(H,27,28,29);4-12,14-16H,3,13,25H2,1-2H3,(H,26,27,28).
What are the key properties of propyl 3-[2-(1-aminoethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate;propyl 3-[2-(1-aminoethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate?
propyl 3-[2-(1-aminoethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate;propyl 3-[2-(1-aminoethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate has a molecular weight of 824.95 g/mol, XLogP of 9.31, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-[2-(1-aminoethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate;propyl 3-[2-(1-aminoethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate is sourced from PubChem (CID 161008518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).