4-[[4-(4-ethylpiperazin-1-yl)-3-fluorobenzoyl]amino]-4-methylpentanoic acid

C19H28FN3O3 — CID 119357271

IUPAC4-[[4-(4-ethylpiperazin-1-yl)-3-fluorobenzoyl]amino]-4-methylpentanoic acid
SMILESCCN1CCN(c2ccc(C(=O)NC(C)(C)CCC(=O)O)cc2F)CC1
InChIInChI=1S/C19H28FN3O3/c1-4-22-9-11-23(12-10-22)16-6-5-14(13-15(16)20)18(26)21-19(2,3)8-7-17(24)25/h5-6,13H,4,7-12H2,1-3H3,(H,21,26)(H,24,25)
InChIKeyYUOLBFYXYGTAIF-UHFFFAOYSA-N
MW365.45 g/mol
LogP2.34
Rot. Bonds7

About 4-[[4-(4-ethylpiperazin-1-yl)-3-fluorobenzoyl]amino]-4-methylpentanoic acid

4-[[4-(4-ethylpiperazin-1-yl)-3-fluorobenzoyl]amino]-4-methylpentanoic acid (PubChem CID 119357271) has the molecular formula C19H28FN3O3 and a molecular weight of 365.45 g/mol. Its IUPAC name is 4-[[4-(4-ethylpiperazin-1-yl)-3-fluorobenzoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name4-[[4-(4-ethylpiperazin-1-yl)-3-fluorobenzoyl]amino]-4-methylpentanoic acid
PubChem CID119357271
Molecular FormulaC19H28FN3O3
Molecular Weight365.45 g/mol
Exact Mass365.21
IUPAC Name4-[[4-(4-ethylpiperazin-1-yl)-3-fluorobenzoyl]amino]-4-methylpentanoic acid
SMILESCCN1CCN(c2ccc(C(=O)NC(C)(C)CCC(=O)O)cc2F)CC1
InChIInChI=1S/C19H28FN3O3/c1-4-22-9-11-23(12-10-22)16-6-5-14(13-15(16)20)18(26)21-19(2,3)8-7-17(24)25/h5-6,13H,4,7-12H2,1-3H3,(H,21,26)(H,24,25)
InChIKeyYUOLBFYXYGTAIF-UHFFFAOYSA-N
XLogP2.34
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-ethylpiperazin-1-yl)-3-fluorobenzoic acid
CID 28604489
N-(1-amino-2-cyclopropylpropan-2-yl)-4-(4-ethylpiperazin-1-yl)-3-fluorobenzamide
CID 119574006
N-(1-amino-2,4-dimethylpentan-2-yl)-4-(4-ethylpiperazin-1-yl)-3-fluorobenzamide
CID 119598813
4-(4-ethylpiperazin-1-yl)-3-fluoro-N-piperidin-3-ylbenzamide;dihydrochloride
CID 119426574
4-[(3-fluorobenzoyl)amino]-4-methylpentanoic acid
CID 62042184
4-methyl-4-(naphthalene-2-carbonylamino)pentanoic acid
CID 62041314
2-[[(2S)-butan-2-yl]-[4-(4-ethylpiperazin-1-yl)-3-fluorobenzoyl]amino]acetic acid
CID 129414757
4-methyl-4-[(1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carbonyl)amino]pentanoic acid
CID 119203628
2-[2-(dimethylamino)ethyl-[4-(4-ethylpiperazin-1-yl)-3-fluorobenzoyl]amino]acetic acid
CID 126789713
4-(4-ethylpiperazin-1-yl)-3-fluoro-N-(pyrrolidin-2-ylmethyl)benzamide;dihydrochloride
CID 119512122
N-(3-amino-4-methoxyphenyl)-4-(4-ethylpiperazin-1-yl)-3-fluorobenzamide
CID 119419669
4-[(3-bromobenzoyl)amino]-4-methylpentanoic acid
CID 62041752

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-ethylpiperazin-1-yl)-3-fluorobenzoyl]amino]-4-methylpentanoic acid?
The IUPAC name of 4-[[4-(4-ethylpiperazin-1-yl)-3-fluorobenzoyl]amino]-4-methylpentanoic acid (CID 119357271) is 4-[[4-(4-ethylpiperazin-1-yl)-3-fluorobenzoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 4-[[4-(4-ethylpiperazin-1-yl)-3-fluorobenzoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 4-[[4-(4-ethylpiperazin-1-yl)-3-fluorobenzoyl]amino]-4-methylpentanoic acid is CCN1CCN(c2ccc(C(=O)NC(C)(C)CCC(=O)O)cc2F)CC1.
What is the InChIKey of 4-[[4-(4-ethylpiperazin-1-yl)-3-fluorobenzoyl]amino]-4-methylpentanoic acid?
The InChIKey is YUOLBFYXYGTAIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28FN3O3/c1-4-22-9-11-23(12-10-22)16-6-5-14(13-15(16)20)18(26)21-19(2,3)8-7-17(24)25/h5-6,13H,4,7-12H2,1-3H3,(H,21,26)(H,24,25).
What are the key properties of 4-[[4-(4-ethylpiperazin-1-yl)-3-fluorobenzoyl]amino]-4-methylpentanoic acid?
4-[[4-(4-ethylpiperazin-1-yl)-3-fluorobenzoyl]amino]-4-methylpentanoic acid has a molecular weight of 365.45 g/mol, XLogP of 2.34, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-ethylpiperazin-1-yl)-3-fluorobenzoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 119357271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).