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

C18H22FN4O+ — CID 163614024

IUPAC[[2-amino-5-[[(2S)-1-aminobutan-2-yl]carbamoyl]phenyl]-(3-fluorophenyl)methylidene]azanium
SMILESCC[C@@H](CN)NC(=O)c1ccc(N)c(C(=[NH2+])c2cccc(F)c2)c1
InChIInChI=1S/C18H21FN4O/c1-2-14(10-20)23-18(24)12-6-7-16(21)15(9-12)17(22)11-4-3-5-13(19)8-11/h3-9,14,22H,2,10,20-21H2,1H3,(H,23,24)/p+1/t14-/m0/s1
InChIKeyHIKZIXXXLZRKKQ-AWEZNQCLSA-O
MW329.40 g/mol
LogP0.47
Rot. Bonds6

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

[[2-amino-5-[[(2S)-1-aminobutan-2-yl]carbamoyl]phenyl]-(3-fluorophenyl)methylidene]azanium (PubChem CID 163614024) has the molecular formula C18H22FN4O+ and a molecular weight of 329.40 g/mol. Its IUPAC name is [[2-amino-5-[[(2S)-1-aminobutan-2-yl]carbamoyl]phenyl]-(3-fluorophenyl)methylidene]azanium.

Molecular Properties

Compound Name[[2-amino-5-[[(2S)-1-aminobutan-2-yl]carbamoyl]phenyl]-(3-fluorophenyl)methylidene]azanium
PubChem CID163614024
Molecular FormulaC18H22FN4O+
Molecular Weight329.40 g/mol
Exact Mass329.18
IUPAC Name[[2-amino-5-[[(2S)-1-aminobutan-2-yl]carbamoyl]phenyl]-(3-fluorophenyl)methylidene]azanium
SMILESCC[C@@H](CN)NC(=O)c1ccc(N)c(C(=[NH2+])c2cccc(F)c2)c1
InChIInChI=1S/C18H21FN4O/c1-2-14(10-20)23-18(24)12-6-7-16(21)15(9-12)17(22)11-4-3-5-13(19)8-11/h3-9,14,22H,2,10,20-21H2,1H3,(H,23,24)/p+1/t14-/m0/s1
InChIKeyHIKZIXXXLZRKKQ-AWEZNQCLSA-O
XLogP0.47
TPSA106.73 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 50.47
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-[[1-(4-chlorophenyl)-2-hydroxyethyl]carbamoyl]phenyl]-(3-fluorophenyl)methylidene]azanium
CID 142179025
3-fluoro-N-[(2R)-1-hydroxybutan-2-yl]benzamide
CID 40538169
N-(1-amino-4-methylpentan-2-yl)-3-fluorobenzamide
CID 55243905
3-N-(1-aminobutan-2-yl)benzene-1,3-dicarboxamide
CID 65193984
N-(1-aminobutan-2-yl)-2-chloro-4-fluorobenzamide
CID 65193733
4-amino-N-[(2S)-1-hydroxybutan-2-yl]-3-methylbenzamide
CID 93081057
N-(1-aminobutan-2-yl)-3-bromo-2-fluorobenzamide
CID 107956165
N-(1-aminobutan-2-yl)-1,3-dihydro-2-benzofuran-5-carboxamide
CID 63755903
N-(1-aminobutan-2-yl)-1H-indazole-6-carboxamide
CID 65193937
N-(1-aminobutan-2-yl)-3-chloro-4-methylbenzamide
CID 65193516
propyl 2-[(3-fluorobenzoyl)amino]propanoate
CID 6422568

Frequently Asked Questions

What is the IUPAC name of [[2-amino-5-[[(2S)-1-aminobutan-2-yl]carbamoyl]phenyl]-(3-fluorophenyl)methylidene]azanium?
The IUPAC name of [[2-amino-5-[[(2S)-1-aminobutan-2-yl]carbamoyl]phenyl]-(3-fluorophenyl)methylidene]azanium (CID 163614024) is [[2-amino-5-[[(2S)-1-aminobutan-2-yl]carbamoyl]phenyl]-(3-fluorophenyl)methylidene]azanium.
What is the SMILES notation for [[2-amino-5-[[(2S)-1-aminobutan-2-yl]carbamoyl]phenyl]-(3-fluorophenyl)methylidene]azanium?
The canonical SMILES for [[2-amino-5-[[(2S)-1-aminobutan-2-yl]carbamoyl]phenyl]-(3-fluorophenyl)methylidene]azanium is CC[C@@H](CN)NC(=O)c1ccc(N)c(C(=[NH2+])c2cccc(F)c2)c1.
What is the InChIKey of [[2-amino-5-[[(2S)-1-aminobutan-2-yl]carbamoyl]phenyl]-(3-fluorophenyl)methylidene]azanium?
The InChIKey is HIKZIXXXLZRKKQ-AWEZNQCLSA-O. The full InChI is InChI=1S/C18H21FN4O/c1-2-14(10-20)23-18(24)12-6-7-16(21)15(9-12)17(22)11-4-3-5-13(19)8-11/h3-9,14,22H,2,10,20-21H2,1H3,(H,23,24)/p+1/t14-/m0/s1.
What are the key properties of [[2-amino-5-[[(2S)-1-aminobutan-2-yl]carbamoyl]phenyl]-(3-fluorophenyl)methylidene]azanium?
[[2-amino-5-[[(2S)-1-aminobutan-2-yl]carbamoyl]phenyl]-(3-fluorophenyl)methylidene]azanium has a molecular weight of 329.40 g/mol, XLogP of 0.47, 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-aminobutan-2-yl]carbamoyl]phenyl]-(3-fluorophenyl)methylidene]azanium is sourced from PubChem (CID 163614024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).