2-[2-(dimethylamino)ethyl-[4-(4-ethylpiperazin-1-yl)-3-fluorobenzoyl]amino]acetic acid

C19H29FN4O3 — CID 126789713

IUPAC2-[2-(dimethylamino)ethyl-[4-(4-ethylpiperazin-1-yl)-3-fluorobenzoyl]amino]acetic acid
SMILESCCN1CCN(c2ccc(C(=O)N(CCN(C)C)CC(=O)O)cc2F)CC1
InChIInChI=1S/C19H29FN4O3/c1-4-22-8-11-23(12-9-22)17-6-5-15(13-16(17)20)19(27)24(14-18(25)26)10-7-21(2)3/h5-6,13H,4,7-12,14H2,1-3H3,(H,25,26)
InChIKeyZKSCYCHABWYJTP-UHFFFAOYSA-N
MW380.46 g/mol
LogP1.06
Rot. Bonds8

About 2-[2-(dimethylamino)ethyl-[4-(4-ethylpiperazin-1-yl)-3-fluorobenzoyl]amino]acetic acid

2-[2-(dimethylamino)ethyl-[4-(4-ethylpiperazin-1-yl)-3-fluorobenzoyl]amino]acetic acid (PubChem CID 126789713) has the molecular formula C19H29FN4O3 and a molecular weight of 380.46 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethyl-[4-(4-ethylpiperazin-1-yl)-3-fluorobenzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethyl-[4-(4-ethylpiperazin-1-yl)-3-fluorobenzoyl]amino]acetic acid
PubChem CID126789713
Molecular FormulaC19H29FN4O3
Molecular Weight380.46 g/mol
Exact Mass380.22
IUPAC Name2-[2-(dimethylamino)ethyl-[4-(4-ethylpiperazin-1-yl)-3-fluorobenzoyl]amino]acetic acid
SMILESCCN1CCN(c2ccc(C(=O)N(CCN(C)C)CC(=O)O)cc2F)CC1
InChIInChI=1S/C19H29FN4O3/c1-4-22-8-11-23(12-9-22)17-6-5-15(13-16(17)20)19(27)24(14-18(25)26)10-7-21(2)3/h5-6,13H,4,7-12,14H2,1-3H3,(H,25,26)
InChIKeyZKSCYCHABWYJTP-UHFFFAOYSA-N
XLogP1.06
TPSA67.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.46
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(2S)-butan-2-yl]-[4-(4-ethylpiperazin-1-yl)-3-fluorobenzoyl]amino]acetic acid
CID 129414757
4-(4-ethylpiperazin-1-yl)-3-fluorobenzoic acid
CID 28604489
4-(4-ethylpiperazin-1-yl)-3-fluoro-N-methyl-N-piperidin-4-ylbenzamide;dihydrochloride
CID 119442759
4-[[4-(4-ethylpiperazin-1-yl)-3-fluorobenzoyl]amino]-4-methylpentanoic acid
CID 119357271
2-[1,3-benzodioxole-5-carbonyl-[2-(dimethylamino)ethyl]amino]acetic acid
CID 103802773
4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-fluorobenzenecarbothioamide
CID 62890022
(5-amino-1,3-dihydropyrazol-2-yl)-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methanone
CID 154775981
2-[(4-chloro-3-fluorobenzoyl)-propylamino]acetic acid
CID 106703257
3,9-diazabicyclo[4.2.1]nonan-3-yl-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methanone
CID 119637053
1-[4-(4-ethylpiperazin-1-yl)-5-fluoro-2-methylphenyl]propan-1-one
CID 975939
2-[2-(dimethylamino)ethyl-[4-(hydroxymethyl)benzoyl]amino]acetic acid
CID 107423647
3-fluoro-N-(2-methoxyethyl)-N-methyl-4-(4-methylpiperazin-1-yl)benzamide
CID 166188604

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethyl-[4-(4-ethylpiperazin-1-yl)-3-fluorobenzoyl]amino]acetic acid?
The IUPAC name of 2-[2-(dimethylamino)ethyl-[4-(4-ethylpiperazin-1-yl)-3-fluorobenzoyl]amino]acetic acid (CID 126789713) is 2-[2-(dimethylamino)ethyl-[4-(4-ethylpiperazin-1-yl)-3-fluorobenzoyl]amino]acetic acid.
What is the SMILES notation for 2-[2-(dimethylamino)ethyl-[4-(4-ethylpiperazin-1-yl)-3-fluorobenzoyl]amino]acetic acid?
The canonical SMILES for 2-[2-(dimethylamino)ethyl-[4-(4-ethylpiperazin-1-yl)-3-fluorobenzoyl]amino]acetic acid is CCN1CCN(c2ccc(C(=O)N(CCN(C)C)CC(=O)O)cc2F)CC1.
What is the InChIKey of 2-[2-(dimethylamino)ethyl-[4-(4-ethylpiperazin-1-yl)-3-fluorobenzoyl]amino]acetic acid?
The InChIKey is ZKSCYCHABWYJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29FN4O3/c1-4-22-8-11-23(12-9-22)17-6-5-15(13-16(17)20)19(27)24(14-18(25)26)10-7-21(2)3/h5-6,13H,4,7-12,14H2,1-3H3,(H,25,26).
What are the key properties of 2-[2-(dimethylamino)ethyl-[4-(4-ethylpiperazin-1-yl)-3-fluorobenzoyl]amino]acetic acid?
2-[2-(dimethylamino)ethyl-[4-(4-ethylpiperazin-1-yl)-3-fluorobenzoyl]amino]acetic acid has a molecular weight of 380.46 g/mol, XLogP of 1.06, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethyl-[4-(4-ethylpiperazin-1-yl)-3-fluorobenzoyl]amino]acetic acid is sourced from PubChem (CID 126789713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).