4-(4-ethylpiperazin-1-yl)-3-fluoro-N-(pyrrolidin-2-ylmethyl)benzamide;dihydrochloride

C18H29Cl2FN4O — CID 119512122

IUPAC4-(4-ethylpiperazin-1-yl)-3-fluoro-N-(pyrrolidin-2-ylmethyl)benzamide;dihydrochloride
SMILESCCN1CCN(c2ccc(C(=O)NCC3CCCN3)cc2F)CC1.Cl.Cl
InChIInChI=1S/C18H27FN4O.2ClH/c1-2-22-8-10-23(11-9-22)17-6-5-14(12-16(17)19)18(24)21-13-15-4-3-7-20-15;;/h5-6,12,15,20H,2-4,7-11,13H2,1H3,(H,21,24);2*1H
InChIKeyNHCGULGIFYYHBX-UHFFFAOYSA-N
MW407.36 g/mol
LogP2.29
Rot. Bonds5

About 4-(4-ethylpiperazin-1-yl)-3-fluoro-N-(pyrrolidin-2-ylmethyl)benzamide;dihydrochloride

4-(4-ethylpiperazin-1-yl)-3-fluoro-N-(pyrrolidin-2-ylmethyl)benzamide;dihydrochloride (PubChem CID 119512122) has the molecular formula C18H29Cl2FN4O and a molecular weight of 407.36 g/mol. Its IUPAC name is 4-(4-ethylpiperazin-1-yl)-3-fluoro-N-(pyrrolidin-2-ylmethyl)benzamide;dihydrochloride.

Molecular Properties

Compound Name4-(4-ethylpiperazin-1-yl)-3-fluoro-N-(pyrrolidin-2-ylmethyl)benzamide;dihydrochloride
PubChem CID119512122
Molecular FormulaC18H29Cl2FN4O
Molecular Weight407.36 g/mol
Exact Mass406.17
IUPAC Name4-(4-ethylpiperazin-1-yl)-3-fluoro-N-(pyrrolidin-2-ylmethyl)benzamide;dihydrochloride
SMILESCCN1CCN(c2ccc(C(=O)NCC3CCCN3)cc2F)CC1.Cl.Cl
InChIInChI=1S/C18H27FN4O.2ClH/c1-2-22-8-10-23(11-9-22)17-6-5-14(12-16(17)19)18(24)21-13-15-4-3-7-20-15;;/h5-6,12,15,20H,2-4,7-11,13H2,1H3,(H,21,24);2*1H
InChIKeyNHCGULGIFYYHBX-UHFFFAOYSA-N
XLogP2.29
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.36
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-ethylpiperazin-1-yl)-3-fluoro-N-piperidin-3-ylbenzamide;dihydrochloride
CID 119426574
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
1-acetyl-N-(pyrrolidin-2-ylmethyl)-2,3-dihydroindole-5-carboxamide;hydrochloride
CID 119260434
N-(1-amino-2-cyclopropylpropan-2-yl)-4-(4-ethylpiperazin-1-yl)-3-fluorobenzamide
CID 119574006
1-acetyl-N-(pyrrolidin-2-ylmethyl)-2,3-dihydroindole-5-carboxamide
CID 119260435
[4-(cyclopropylmethylamino)piperidin-1-yl]-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methanone;dihydrochloride
CID 119623424
N-(pyrrolidin-2-ylmethyl)naphthalene-2-carboxamide;hydrochloride
CID 119514272
4-[[4-(4-ethylpiperazin-1-yl)-3-fluorobenzoyl]amino]-4-methylpentanoic acid
CID 119357271
3,9-diazabicyclo[4.2.1]nonan-3-yl-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methanone
CID 119637053
3-methoxy-4-methyl-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride
CID 119509893
3-(4-fluorophenyl)-N-[[(2S)-pyrrolidin-2-yl]methyl]benzamide;hydrochloride
CID 154911098

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethylpiperazin-1-yl)-3-fluoro-N-(pyrrolidin-2-ylmethyl)benzamide;dihydrochloride?
The IUPAC name of 4-(4-ethylpiperazin-1-yl)-3-fluoro-N-(pyrrolidin-2-ylmethyl)benzamide;dihydrochloride (CID 119512122) is 4-(4-ethylpiperazin-1-yl)-3-fluoro-N-(pyrrolidin-2-ylmethyl)benzamide;dihydrochloride.
What is the SMILES notation for 4-(4-ethylpiperazin-1-yl)-3-fluoro-N-(pyrrolidin-2-ylmethyl)benzamide;dihydrochloride?
The canonical SMILES for 4-(4-ethylpiperazin-1-yl)-3-fluoro-N-(pyrrolidin-2-ylmethyl)benzamide;dihydrochloride is CCN1CCN(c2ccc(C(=O)NCC3CCCN3)cc2F)CC1.Cl.Cl.
What is the InChIKey of 4-(4-ethylpiperazin-1-yl)-3-fluoro-N-(pyrrolidin-2-ylmethyl)benzamide;dihydrochloride?
The InChIKey is NHCGULGIFYYHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FN4O.2ClH/c1-2-22-8-10-23(11-9-22)17-6-5-14(12-16(17)19)18(24)21-13-15-4-3-7-20-15;;/h5-6,12,15,20H,2-4,7-11,13H2,1H3,(H,21,24);2*1H.
What are the key properties of 4-(4-ethylpiperazin-1-yl)-3-fluoro-N-(pyrrolidin-2-ylmethyl)benzamide;dihydrochloride?
4-(4-ethylpiperazin-1-yl)-3-fluoro-N-(pyrrolidin-2-ylmethyl)benzamide;dihydrochloride has a molecular weight of 407.36 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethylpiperazin-1-yl)-3-fluoro-N-(pyrrolidin-2-ylmethyl)benzamide;dihydrochloride is sourced from PubChem (CID 119512122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).