[[2-amino-5-[[1-(4-chlorophenyl)-2-hydroxyethyl]carbamoyl]phenyl]-(3-fluorophenyl)methylidene]azanium

C22H20ClFN3O2+ — CID 142179025

IUPAC[[2-amino-5-[[1-(4-chlorophenyl)-2-hydroxyethyl]carbamoyl]phenyl]-(3-fluorophenyl)methylidene]azanium
SMILESNc1ccc(C(=O)NC(CO)c2ccc(Cl)cc2)cc1C(=[NH2+])c1cccc(F)c1
InChIInChI=1S/C22H19ClFN3O2/c23-16-7-4-13(5-8-16)20(12-28)27-22(29)15-6-9-19(25)18(11-15)21(26)14-2-1-3-17(24)10-14/h1-11,20,26,28H,12,25H2,(H,27,29)/p+1
InChIKeyKBSSPJCEGPSJBZ-UHFFFAOYSA-O
MW412.87 g/mol
LogP2.12
Rot. Bonds6

About [[2-amino-5-[[1-(4-chlorophenyl)-2-hydroxyethyl]carbamoyl]phenyl]-(3-fluorophenyl)methylidene]azanium

[[2-amino-5-[[1-(4-chlorophenyl)-2-hydroxyethyl]carbamoyl]phenyl]-(3-fluorophenyl)methylidene]azanium (PubChem CID 142179025) has the molecular formula C22H20ClFN3O2+ and a molecular weight of 412.87 g/mol. Its IUPAC name is [[2-amino-5-[[1-(4-chlorophenyl)-2-hydroxyethyl]carbamoyl]phenyl]-(3-fluorophenyl)methylidene]azanium.

Molecular Properties

Compound Name[[2-amino-5-[[1-(4-chlorophenyl)-2-hydroxyethyl]carbamoyl]phenyl]-(3-fluorophenyl)methylidene]azanium
PubChem CID142179025
Molecular FormulaC22H20ClFN3O2+
Molecular Weight412.87 g/mol
Exact Mass412.12
IUPAC Name[[2-amino-5-[[1-(4-chlorophenyl)-2-hydroxyethyl]carbamoyl]phenyl]-(3-fluorophenyl)methylidene]azanium
SMILESNc1ccc(C(=O)NC(CO)c2ccc(Cl)cc2)cc1C(=[NH2+])c1cccc(F)c1
InChIInChI=1S/C22H19ClFN3O2/c23-16-7-4-13(5-8-16)20(12-28)27-22(29)15-6-9-19(25)18(11-15)21(26)14-2-1-3-17(24)10-14/h1-11,20,26,28H,12,25H2,(H,27,29)/p+1
InChIKeyKBSSPJCEGPSJBZ-UHFFFAOYSA-O
XLogP2.12
TPSA100.94 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.87
LogP ≤ 52.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[[2-amino-5-[[(2S)-1-hydroxybutan-2-yl]carbamoyl]phenyl]-(3-fluorophenyl)methylidene]azanium
CID 142179020
[[2-amino-5-[[(2S)-1-aminobutan-2-yl]carbamoyl]phenyl]-(3-fluorophenyl)methylidene]azanium
CID 163614024
3-chloro-4-fluoro-N-[(1R)-2-hydroxy-1-phenylethyl]benzamide
CID 103944456
4-chloro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
CID 1480121
N-[(S)-(4-chlorophenyl)-phenylmethyl]-3-fluorobenzamide
CID 973229
4-chloro-3-fluoro-N-(2-hydroxy-1-phenylethyl)benzamide
CID 103944860
3-amino-4-chloro-N-(2-hydroxy-1-phenylethyl)benzamide
CID 63184761
2-chloro-N-[1-(4-chlorophenyl)-2-hydroxyethyl]benzamide
CID 110004367
N-[1-(4-chlorophenyl)-2-hydroxyethyl]-4-methylsulfanylbenzamide
CID 110004599
1-N,3-N-bis[(1S)-2-hydroxy-1-phenylethyl]benzene-1,3-dicarboxamide
CID 71413066
3-amino-2,6-difluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
CID 107861743
2-amino-N-[(1S)-1-(4-chlorophenyl)ethyl]-5-fluorobenzamide
CID 81354408

Frequently Asked Questions

What is the IUPAC name of [[2-amino-5-[[1-(4-chlorophenyl)-2-hydroxyethyl]carbamoyl]phenyl]-(3-fluorophenyl)methylidene]azanium?
The IUPAC name of [[2-amino-5-[[1-(4-chlorophenyl)-2-hydroxyethyl]carbamoyl]phenyl]-(3-fluorophenyl)methylidene]azanium (CID 142179025) is [[2-amino-5-[[1-(4-chlorophenyl)-2-hydroxyethyl]carbamoyl]phenyl]-(3-fluorophenyl)methylidene]azanium.
What is the SMILES notation for [[2-amino-5-[[1-(4-chlorophenyl)-2-hydroxyethyl]carbamoyl]phenyl]-(3-fluorophenyl)methylidene]azanium?
The canonical SMILES for [[2-amino-5-[[1-(4-chlorophenyl)-2-hydroxyethyl]carbamoyl]phenyl]-(3-fluorophenyl)methylidene]azanium is Nc1ccc(C(=O)NC(CO)c2ccc(Cl)cc2)cc1C(=[NH2+])c1cccc(F)c1.
What is the InChIKey of [[2-amino-5-[[1-(4-chlorophenyl)-2-hydroxyethyl]carbamoyl]phenyl]-(3-fluorophenyl)methylidene]azanium?
The InChIKey is KBSSPJCEGPSJBZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H19ClFN3O2/c23-16-7-4-13(5-8-16)20(12-28)27-22(29)15-6-9-19(25)18(11-15)21(26)14-2-1-3-17(24)10-14/h1-11,20,26,28H,12,25H2,(H,27,29)/p+1.
What are the key properties of [[2-amino-5-[[1-(4-chlorophenyl)-2-hydroxyethyl]carbamoyl]phenyl]-(3-fluorophenyl)methylidene]azanium?
[[2-amino-5-[[1-(4-chlorophenyl)-2-hydroxyethyl]carbamoyl]phenyl]-(3-fluorophenyl)methylidene]azanium has a molecular weight of 412.87 g/mol, XLogP of 2.12, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-amino-5-[[1-(4-chlorophenyl)-2-hydroxyethyl]carbamoyl]phenyl]-(3-fluorophenyl)methylidene]azanium is sourced from PubChem (CID 142179025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).