4-[(3R)-3-[[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]amino]butyl]-N-methylbenzamide

C20H25FN2O2 — CID 57249014

IUPAC4-[(3R)-3-[[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]amino]butyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(CC[C@@H](C)NC[C@@H](O)c2ccccc2F)cc1
InChIInChI=1S/C20H25FN2O2/c1-14(23-13-19(24)17-5-3-4-6-18(17)21)7-8-15-9-11-16(12-10-15)20(25)22-2/h3-6,9-12,14,19,23-24H,7-8,13H2,1-2H3,(H,22,25)/t14-,19-/m1/s1
InChIKeyGZNAFZRMVGOEIQ-AUUYWEPGSA-N
MW344.43 g/mol
LogP2.83
Rot. Bonds8

About 4-[(3R)-3-[[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]amino]butyl]-N-methylbenzamide

4-[(3R)-3-[[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]amino]butyl]-N-methylbenzamide (PubChem CID 57249014) has the molecular formula C20H25FN2O2 and a molecular weight of 344.43 g/mol. Its IUPAC name is 4-[(3R)-3-[[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]amino]butyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[(3R)-3-[[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]amino]butyl]-N-methylbenzamide
PubChem CID57249014
Molecular FormulaC20H25FN2O2
Molecular Weight344.43 g/mol
Exact Mass344.19
IUPAC Name4-[(3R)-3-[[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]amino]butyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(CC[C@@H](C)NC[C@@H](O)c2ccccc2F)cc1
InChIInChI=1S/C20H25FN2O2/c1-14(23-13-19(24)17-5-3-4-6-18(17)21)7-8-15-9-11-16(12-10-15)20(25)22-2/h3-6,9-12,14,19,23-24H,7-8,13H2,1-2H3,(H,22,25)/t14-,19-/m1/s1
InChIKeyGZNAFZRMVGOEIQ-AUUYWEPGSA-N
XLogP2.83
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.43
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-[(3R)-3-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]butyl]benzoate
CID 70590533
2-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]-N-methylpropanamide
CID 54950525
1-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-[4-(4-hydroxyphenyl)butan-2-yl]urea
CID 110895529
4-[3-[[(2R)-2-hydroxy-2-phenylethyl]amino]butyl]-N,N-dimethylbenzamide
CID 70429456
N-methyl-4-[(3S)-3-[[(1S)-1-phenylethyl]amino]butyl]benzamide
CID 56997578
methyl 4-[[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]methyl]benzoate
CID 110887723
1-(2-fluorophenyl)-3-phenylpropan-1-ol
CID 62502803
N-ethyl-2-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]propanamide
CID 54953469
4-(ethylsulfanylmethyl)-N-[2-(2-fluorophenyl)-2-hydroxyethyl]benzamide
CID 111565953
methyl 4-[3-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]butyl]benzoate;hydrochloride
CID 44522674
4-acetamido-N-[2-(2-fluorophenyl)-2-hydroxyethyl]benzamide
CID 111566086
1-(3-fluorophenyl)-2-(4-phenylbutan-2-ylamino)ethanol
CID 60981253

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-[[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]amino]butyl]-N-methylbenzamide?
The IUPAC name of 4-[(3R)-3-[[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]amino]butyl]-N-methylbenzamide (CID 57249014) is 4-[(3R)-3-[[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]amino]butyl]-N-methylbenzamide.
What is the SMILES notation for 4-[(3R)-3-[[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]amino]butyl]-N-methylbenzamide?
The canonical SMILES for 4-[(3R)-3-[[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]amino]butyl]-N-methylbenzamide is CNC(=O)c1ccc(CC[C@@H](C)NC[C@@H](O)c2ccccc2F)cc1.
What is the InChIKey of 4-[(3R)-3-[[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]amino]butyl]-N-methylbenzamide?
The InChIKey is GZNAFZRMVGOEIQ-AUUYWEPGSA-N. The full InChI is InChI=1S/C20H25FN2O2/c1-14(23-13-19(24)17-5-3-4-6-18(17)21)7-8-15-9-11-16(12-10-15)20(25)22-2/h3-6,9-12,14,19,23-24H,7-8,13H2,1-2H3,(H,22,25)/t14-,19-/m1/s1.
What are the key properties of 4-[(3R)-3-[[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]amino]butyl]-N-methylbenzamide?
4-[(3R)-3-[[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]amino]butyl]-N-methylbenzamide has a molecular weight of 344.43 g/mol, XLogP of 2.83, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-[[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]amino]butyl]-N-methylbenzamide is sourced from PubChem (CID 57249014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).