ethyl N-[2-amino-6-[[2-(4-chlorophenyl)-1-(4-fluorophenyl)ethyl]amino]pyridin-1-ium-3-yl]carbamate;3-hydroxy-3-oxopropanoate;propan-1-ol

C28H34ClFN4O7 — CID 136821556

IUPACethyl N-[2-amino-6-[[2-(4-chlorophenyl)-1-(4-fluorophenyl)ethyl]amino]pyridin-1-ium-3-yl]carbamate;3-hydroxy-3-oxopropanoate;propan-1-ol
SMILESCCCO.CCOC(=O)Nc1ccc(NC(Cc2ccc(Cl)cc2)c2ccc(F)cc2)[nH+]c1N.O=C([O-])CC(=O)O
InChIInChI=1S/C22H22ClFN4O2.C3H4O4.C3H8O/c1-2-30-22(29)27-18-11-12-20(28-21(18)25)26-19(15-5-9-17(24)10-6-15)13-14-3-7-16(23)8-4-14;4-2(5)1-3(6)7;1-2-3-4/h3-12,19H,2,13H2,1H3,(H,27,29)(H3,25,26,28);1H2,(H,4,5)(H,6,7);4H,2-3H2,1H3
InChIKeyJTADTEBEJZHURR-UHFFFAOYSA-N
MW593.05 g/mol
LogP3.44
Rot. Bonds10

About ethyl N-[2-amino-6-[[2-(4-chlorophenyl)-1-(4-fluorophenyl)ethyl]amino]pyridin-1-ium-3-yl]carbamate;3-hydroxy-3-oxopropanoate;propan-1-ol

ethyl N-[2-amino-6-[[2-(4-chlorophenyl)-1-(4-fluorophenyl)ethyl]amino]pyridin-1-ium-3-yl]carbamate;3-hydroxy-3-oxopropanoate;propan-1-ol (PubChem CID 136821556) has the molecular formula C28H34ClFN4O7 and a molecular weight of 593.05 g/mol. Its IUPAC name is ethyl N-[2-amino-6-[[2-(4-chlorophenyl)-1-(4-fluorophenyl)ethyl]amino]pyridin-1-ium-3-yl]carbamate;3-hydroxy-3-oxopropanoate;propan-1-ol.

Molecular Properties

Compound Nameethyl N-[2-amino-6-[[2-(4-chlorophenyl)-1-(4-fluorophenyl)ethyl]amino]pyridin-1-ium-3-yl]carbamate;3-hydroxy-3-oxopropanoate;propan-1-ol
PubChem CID136821556
Molecular FormulaC28H34ClFN4O7
Molecular Weight593.05 g/mol
Exact Mass592.21
IUPAC Nameethyl N-[2-amino-6-[[2-(4-chlorophenyl)-1-(4-fluorophenyl)ethyl]amino]pyridin-1-ium-3-yl]carbamate;3-hydroxy-3-oxopropanoate;propan-1-ol
SMILESCCCO.CCOC(=O)Nc1ccc(NC(Cc2ccc(Cl)cc2)c2ccc(F)cc2)[nH+]c1N.O=C([O-])CC(=O)O
InChIInChI=1S/C22H22ClFN4O2.C3H4O4.C3H8O/c1-2-30-22(29)27-18-11-12-20(28-21(18)25)26-19(15-5-9-17(24)10-6-15)13-14-3-7-16(23)8-4-14;4-2(5)1-3(6)7;1-2-3-4/h3-12,19H,2,13H2,1H3,(H,27,29)(H3,25,26,28);1H2,(H,4,5)(H,6,7);4H,2-3H2,1H3
InChIKeyJTADTEBEJZHURR-UHFFFAOYSA-N
XLogP3.44
TPSA188.18 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.05
LogP ≤ 53.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl N-[2-amino-6-[[2-(4-chlorophenyl)-1-(4-fluorophenyl)ethyl]amino]pyridin-1-ium-3-yl]carbamate;3-hydroxy-3-oxopropanoate;propan-1-ol with MolForge

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Related Compounds

ethyl N-[2-amino-6-[[2-(4-chlorophenyl)-1-(4-methylphenyl)ethyl]amino]pyridin-1-ium-3-yl]carbamate chloride
CID 136821515
ethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]pyridin-1-ium-3-yl]carbamate
CID 25271804
(Z)-4-hydroxy-4-oxobut-2-enoate;propan-2-yl N-[2-amino-6-[(4-fluorophenyl)methylamino]pyridin-1-ium-3-yl]carbamate
CID 136821979
ethyl N-(2-amino-6-phenylmethoxypyridin-1-ium-3-yl)carbamate chloride
CID 136821444
ethyl N-[2-amino-6-[(4-fluorophenyl)methyl]-3-pyridinyl]carbamate
CID 141275396
ethyl 4-[4-[1-[(4-chlorophenyl)sulfonylamino]-2-phenylethyl]phenyl]butanoate
CID 23353743
ethyl (2R)-2-bromo-3-(4-chlorophenyl)propanoate
CID 2313752
ethyl 3-(4-chlorophenyl)-2-(ethoxycarbonylamino)propanoate
CID 11001050
ethyl N-[4-fluoro-2-(4-hydroxy-2-iodobutanoyl)phenyl]carbamate
CID 134854456
ethyl N-[2-amino-4-[(4-fluorophenyl)methylamino]phenyl]carbamate;hydrochloride
CID 10020110
ethyl N-[2-amino-6-[[4-(2,4,6-trimethylphenyl)phenyl]methylamino]pyridin-1-ium-3-yl]carbamate chloride
CID 136821544
potassium (3R,4R)-5-(4-chlorophenyl)-3-ethoxy-4-(4-fluorophenyl)-N-oxidopentanamide
CID 122623391

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-amino-6-[[2-(4-chlorophenyl)-1-(4-fluorophenyl)ethyl]amino]pyridin-1-ium-3-yl]carbamate;3-hydroxy-3-oxopropanoate;propan-1-ol?
The IUPAC name of ethyl N-[2-amino-6-[[2-(4-chlorophenyl)-1-(4-fluorophenyl)ethyl]amino]pyridin-1-ium-3-yl]carbamate;3-hydroxy-3-oxopropanoate;propan-1-ol (CID 136821556) is ethyl N-[2-amino-6-[[2-(4-chlorophenyl)-1-(4-fluorophenyl)ethyl]amino]pyridin-1-ium-3-yl]carbamate;3-hydroxy-3-oxopropanoate;propan-1-ol.
What is the SMILES notation for ethyl N-[2-amino-6-[[2-(4-chlorophenyl)-1-(4-fluorophenyl)ethyl]amino]pyridin-1-ium-3-yl]carbamate;3-hydroxy-3-oxopropanoate;propan-1-ol?
The canonical SMILES for ethyl N-[2-amino-6-[[2-(4-chlorophenyl)-1-(4-fluorophenyl)ethyl]amino]pyridin-1-ium-3-yl]carbamate;3-hydroxy-3-oxopropanoate;propan-1-ol is CCCO.CCOC(=O)Nc1ccc(NC(Cc2ccc(Cl)cc2)c2ccc(F)cc2)[nH+]c1N.O=C([O-])CC(=O)O.
What is the InChIKey of ethyl N-[2-amino-6-[[2-(4-chlorophenyl)-1-(4-fluorophenyl)ethyl]amino]pyridin-1-ium-3-yl]carbamate;3-hydroxy-3-oxopropanoate;propan-1-ol?
The InChIKey is JTADTEBEJZHURR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN4O2.C3H4O4.C3H8O/c1-2-30-22(29)27-18-11-12-20(28-21(18)25)26-19(15-5-9-17(24)10-6-15)13-14-3-7-16(23)8-4-14;4-2(5)1-3(6)7;1-2-3-4/h3-12,19H,2,13H2,1H3,(H,27,29)(H3,25,26,28);1H2,(H,4,5)(H,6,7);4H,2-3H2,1H3.
What are the key properties of ethyl N-[2-amino-6-[[2-(4-chlorophenyl)-1-(4-fluorophenyl)ethyl]amino]pyridin-1-ium-3-yl]carbamate;3-hydroxy-3-oxopropanoate;propan-1-ol?
ethyl N-[2-amino-6-[[2-(4-chlorophenyl)-1-(4-fluorophenyl)ethyl]amino]pyridin-1-ium-3-yl]carbamate;3-hydroxy-3-oxopropanoate;propan-1-ol has a molecular weight of 593.05 g/mol, XLogP of 3.44, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-amino-6-[[2-(4-chlorophenyl)-1-(4-fluorophenyl)ethyl]amino]pyridin-1-ium-3-yl]carbamate;3-hydroxy-3-oxopropanoate;propan-1-ol is sourced from PubChem (CID 136821556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).