3-(3-fluorophenyl)-3-[(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)methylamino]propanoic acid

C18H22FN3O2 — CID 166263935

IUPAC3-(3-fluorophenyl)-3-[(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)methylamino]propanoic acid
SMILESCn1c(CNC(CC(=O)O)c2cccc(F)c2)nc2c1CCCC2
InChIInChI=1S/C18H22FN3O2/c1-22-16-8-3-2-7-14(16)21-17(22)11-20-15(10-18(23)24)12-5-4-6-13(19)9-12/h4-6,9,15,20H,2-3,7-8,10-11H2,1H3,(H,23,24)
InChIKeyYDCPQHFFVOYINM-UHFFFAOYSA-N
MW331.39 g/mol
LogP2.74
Rot. Bonds6

About 3-(3-fluorophenyl)-3-[(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)methylamino]propanoic acid

3-(3-fluorophenyl)-3-[(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)methylamino]propanoic acid (PubChem CID 166263935) has the molecular formula C18H22FN3O2 and a molecular weight of 331.39 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-3-[(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)methylamino]propanoic acid.

Molecular Properties

Compound Name3-(3-fluorophenyl)-3-[(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)methylamino]propanoic acid
PubChem CID166263935
Molecular FormulaC18H22FN3O2
Molecular Weight331.39 g/mol
Exact Mass331.17
IUPAC Name3-(3-fluorophenyl)-3-[(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)methylamino]propanoic acid
SMILESCn1c(CNC(CC(=O)O)c2cccc(F)c2)nc2c1CCCC2
InChIInChI=1S/C18H22FN3O2/c1-22-16-8-3-2-7-14(16)21-17(22)11-20-15(10-18(23)24)12-5-4-6-13(19)9-12/h4-6,9,15,20H,2-3,7-8,10-11H2,1H3,(H,23,24)
InChIKeyYDCPQHFFVOYINM-UHFFFAOYSA-N
XLogP2.74
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-(3-fluorophenyl)-3-[(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)methylamino]propanoic acid with MolForge

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Related Compounds

1-[(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)methyl]-3-phenylurea
CID 113081661
(3R)-3-(3-fluorophenyl)butanoic acid
CID 28791547
(1R)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,2-bis(3-fluorophenyl)ethanamine
CID 124610865
4-[[(1R)-1-(3-fluorophenyl)ethyl]amino]-3-hydroxybutanoic acid
CID 103258732
N-[2-(azepan-1-yl)ethyl]-1-(3-fluorophenyl)propan-1-amine
CID 114871459
cis-(1S,3R)-3-[[(1R)-2-carboxy-1-(3-fluorophenyl)ethyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 98762700
cis-(1R,3S)-3-[[(1R)-2-carboxy-1-(3-fluorophenyl)ethyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 124774178
3-(3-fluorophenyl)-3-[[2-(5-methylpyrazolo[5,4-b]pyridin-1-yl)acetyl]amino]propanoic acid
CID 167775505
3-amino-3-(3-fluorophenyl)propanoic acid
CID 580128
N-[(5-chloro-1-methylimidazol-2-yl)methyl]-1-(3-fluorophenyl)ethanamine
CID 60694693
3-(3-fluorophenyl)-3-[[5-(hydroxymethyl)-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid
CID 139414374
(3S)-3-[[(2S)-2-(3-fluorophenyl)propanoyl]amino]butanoic acid
CID 97234251

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-3-[(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)methylamino]propanoic acid?
The IUPAC name of 3-(3-fluorophenyl)-3-[(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)methylamino]propanoic acid (CID 166263935) is 3-(3-fluorophenyl)-3-[(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)methylamino]propanoic acid.
What is the SMILES notation for 3-(3-fluorophenyl)-3-[(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)methylamino]propanoic acid?
The canonical SMILES for 3-(3-fluorophenyl)-3-[(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)methylamino]propanoic acid is Cn1c(CNC(CC(=O)O)c2cccc(F)c2)nc2c1CCCC2.
What is the InChIKey of 3-(3-fluorophenyl)-3-[(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)methylamino]propanoic acid?
The InChIKey is YDCPQHFFVOYINM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O2/c1-22-16-8-3-2-7-14(16)21-17(22)11-20-15(10-18(23)24)12-5-4-6-13(19)9-12/h4-6,9,15,20H,2-3,7-8,10-11H2,1H3,(H,23,24).
What are the key properties of 3-(3-fluorophenyl)-3-[(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)methylamino]propanoic acid?
3-(3-fluorophenyl)-3-[(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)methylamino]propanoic acid has a molecular weight of 331.39 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-3-[(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)methylamino]propanoic acid is sourced from PubChem (CID 166263935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).