[[2-amino-5-[[(2S)-1-hydroxybutan-2-yl]carbamoyl]phenyl]-(3-fluorophenyl)methylidene]azanium

C18H21FN3O2+ — CID 142179020

IUPAC[[2-amino-5-[[(2S)-1-hydroxybutan-2-yl]carbamoyl]phenyl]-(3-fluorophenyl)methylidene]azanium
SMILESCC[C@@H](CO)NC(=O)c1ccc(N)c(C(=[NH2+])c2cccc(F)c2)c1
InChIInChI=1S/C18H20FN3O2/c1-2-14(10-23)22-18(24)12-6-7-16(20)15(9-12)17(21)11-4-3-5-13(19)8-11/h3-9,14,21,23H,2,10,20H2,1H3,(H,22,24)/p+1/t14-/m0/s1
InChIKeyVLWGRUYAIASCFH-AWEZNQCLSA-O
MW330.38 g/mol
LogP0.51
Rot. Bonds6

About [[2-amino-5-[[(2S)-1-hydroxybutan-2-yl]carbamoyl]phenyl]-(3-fluorophenyl)methylidene]azanium

[[2-amino-5-[[(2S)-1-hydroxybutan-2-yl]carbamoyl]phenyl]-(3-fluorophenyl)methylidene]azanium (PubChem CID 142179020) has the molecular formula C18H21FN3O2+ and a molecular weight of 330.38 g/mol. Its IUPAC name is [[2-amino-5-[[(2S)-1-hydroxybutan-2-yl]carbamoyl]phenyl]-(3-fluorophenyl)methylidene]azanium.

Molecular Properties

Compound Name[[2-amino-5-[[(2S)-1-hydroxybutan-2-yl]carbamoyl]phenyl]-(3-fluorophenyl)methylidene]azanium
PubChem CID142179020
Molecular FormulaC18H21FN3O2+
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name[[2-amino-5-[[(2S)-1-hydroxybutan-2-yl]carbamoyl]phenyl]-(3-fluorophenyl)methylidene]azanium
SMILESCC[C@@H](CO)NC(=O)c1ccc(N)c(C(=[NH2+])c2cccc(F)c2)c1
InChIInChI=1S/C18H20FN3O2/c1-2-14(10-23)22-18(24)12-6-7-16(20)15(9-12)17(21)11-4-3-5-13(19)8-11/h3-9,14,21,23H,2,10,20H2,1H3,(H,22,24)/p+1/t14-/m0/s1
InChIKeyVLWGRUYAIASCFH-AWEZNQCLSA-O
XLogP0.51
TPSA100.94 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 50.51
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-aminobutan-2-yl]carbamoyl]phenyl]-(3-fluorophenyl)methylidene]azanium
CID 163614024
3-fluoro-N-[(2R)-1-hydroxybutan-2-yl]benzamide
CID 40538169
[[2-amino-5-[[1-(4-chlorophenyl)-2-hydroxyethyl]carbamoyl]phenyl]-(3-fluorophenyl)methylidene]azanium
CID 142179025
4-amino-N-[(2S)-1-hydroxybutan-2-yl]-3-methylbenzamide
CID 93081057
3,4-difluoro-N-[(2R)-1-hydroxybutan-2-yl]benzamide
CID 103920331
N-[(2S)-1-hydroxybutan-2-yl]-3-iodobenzamide
CID 104981700
3-chloro-N-[(2R)-1-hydroxybutan-2-yl]benzamide
CID 786712
3-chloro-N-[(2S)-1-hydroxybutan-2-yl]benzamide
CID 786711
3-fluoro-N-(1-hydroxy-3-phenylpropan-2-yl)benzamide
CID 63260610
3-fluoro-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]benzamide
CID 39086919
2-amino-N-[(2S)-1-hydroxybutan-2-yl]-5-methylbenzamide
CID 107211525
N-[(2S)-1-hydroxybutan-2-yl]benzamide
CID 13129547

Frequently Asked Questions

What is the IUPAC name of [[2-amino-5-[[(2S)-1-hydroxybutan-2-yl]carbamoyl]phenyl]-(3-fluorophenyl)methylidene]azanium?
The IUPAC name of [[2-amino-5-[[(2S)-1-hydroxybutan-2-yl]carbamoyl]phenyl]-(3-fluorophenyl)methylidene]azanium (CID 142179020) is [[2-amino-5-[[(2S)-1-hydroxybutan-2-yl]carbamoyl]phenyl]-(3-fluorophenyl)methylidene]azanium.
What is the SMILES notation for [[2-amino-5-[[(2S)-1-hydroxybutan-2-yl]carbamoyl]phenyl]-(3-fluorophenyl)methylidene]azanium?
The canonical SMILES for [[2-amino-5-[[(2S)-1-hydroxybutan-2-yl]carbamoyl]phenyl]-(3-fluorophenyl)methylidene]azanium is CC[C@@H](CO)NC(=O)c1ccc(N)c(C(=[NH2+])c2cccc(F)c2)c1.
What is the InChIKey of [[2-amino-5-[[(2S)-1-hydroxybutan-2-yl]carbamoyl]phenyl]-(3-fluorophenyl)methylidene]azanium?
The InChIKey is VLWGRUYAIASCFH-AWEZNQCLSA-O. The full InChI is InChI=1S/C18H20FN3O2/c1-2-14(10-23)22-18(24)12-6-7-16(20)15(9-12)17(21)11-4-3-5-13(19)8-11/h3-9,14,21,23H,2,10,20H2,1H3,(H,22,24)/p+1/t14-/m0/s1.
What are the key properties of [[2-amino-5-[[(2S)-1-hydroxybutan-2-yl]carbamoyl]phenyl]-(3-fluorophenyl)methylidene]azanium?
[[2-amino-5-[[(2S)-1-hydroxybutan-2-yl]carbamoyl]phenyl]-(3-fluorophenyl)methylidene]azanium has a molecular weight of 330.38 g/mol, XLogP of 0.51, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-amino-5-[[(2S)-1-hydroxybutan-2-yl]carbamoyl]phenyl]-(3-fluorophenyl)methylidene]azanium is sourced from PubChem (CID 142179020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).