2-amino-1-[4-[(4-fluoro-3-methylphenyl)methyl]piperazin-1-yl]ethanone

C14H20FN3O — CID 82486701

IUPAC2-amino-1-[4-[(4-fluoro-3-methylphenyl)methyl]piperazin-1-yl]ethanone
SMILESCc1cc(CN2CCN(C(=O)CN)CC2)ccc1F
InChIInChI=1S/C14H20FN3O/c1-11-8-12(2-3-13(11)15)10-17-4-6-18(7-5-17)14(19)9-16/h2-3,8H,4-7,9-10,16H2,1H3
InChIKeyCDKCFJRKEJLOLS-UHFFFAOYSA-N
MW265.33 g/mol
LogP0.74
Rot. Bonds3

About 2-amino-1-[4-[(4-fluoro-3-methylphenyl)methyl]piperazin-1-yl]ethanone

2-amino-1-[4-[(4-fluoro-3-methylphenyl)methyl]piperazin-1-yl]ethanone (PubChem CID 82486701) has the molecular formula C14H20FN3O and a molecular weight of 265.33 g/mol. Its IUPAC name is 2-amino-1-[4-[(4-fluoro-3-methylphenyl)methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-amino-1-[4-[(4-fluoro-3-methylphenyl)methyl]piperazin-1-yl]ethanone
PubChem CID82486701
Molecular FormulaC14H20FN3O
Molecular Weight265.33 g/mol
Exact Mass265.16
IUPAC Name2-amino-1-[4-[(4-fluoro-3-methylphenyl)methyl]piperazin-1-yl]ethanone
SMILESCc1cc(CN2CCN(C(=O)CN)CC2)ccc1F
InChIInChI=1S/C14H20FN3O/c1-11-8-12(2-3-13(11)15)10-17-4-6-18(7-5-17)14(19)9-16/h2-3,8H,4-7,9-10,16H2,1H3
InChIKeyCDKCFJRKEJLOLS-UHFFFAOYSA-N
XLogP0.74
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]ethanone;dihydrochloride
CID 119838988
4-[(3-bromo-4-fluorophenyl)methyl]piperazine-1-carboxylic acid
CID 142781841
[1-[(4-fluoro-3-methylphenyl)methyl]piperidin-4-yl]methanamine
CID 62122086
1-[4-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]ethanone
CID 123780997
4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylic acid
CID 67359778
(3S)-1-[(4-fluoro-3-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 24904719
1-[(4-fluoro-3-methylphenyl)methyl]piperidine-3-carboxylic acid;hydrochloride
CID 45075015
2-amino-1-[4-(1H-pyrrol-3-ylmethyl)piperazin-1-yl]ethanone
CID 82473054
2-amino-1-(4-benzylpiperazin-1-yl)ethanone;2-amino-1-piperidin-1-ylethanone
CID 143109994
10-[[4-[(4,7,10-tricarboxy-1,4,7,10-tetrazacyclododec-1-yl)methyl]phenyl]methyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid
CID 101418290
ethyl 4-[(3-cyano-4-fluorophenyl)methyl]piperazine-1-carboxylate
CID 68765124
2-amino-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 98023481

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[4-[(4-fluoro-3-methylphenyl)methyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-amino-1-[4-[(4-fluoro-3-methylphenyl)methyl]piperazin-1-yl]ethanone (CID 82486701) is 2-amino-1-[4-[(4-fluoro-3-methylphenyl)methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-amino-1-[4-[(4-fluoro-3-methylphenyl)methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-amino-1-[4-[(4-fluoro-3-methylphenyl)methyl]piperazin-1-yl]ethanone is Cc1cc(CN2CCN(C(=O)CN)CC2)ccc1F.
What is the InChIKey of 2-amino-1-[4-[(4-fluoro-3-methylphenyl)methyl]piperazin-1-yl]ethanone?
The InChIKey is CDKCFJRKEJLOLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3O/c1-11-8-12(2-3-13(11)15)10-17-4-6-18(7-5-17)14(19)9-16/h2-3,8H,4-7,9-10,16H2,1H3.
What are the key properties of 2-amino-1-[4-[(4-fluoro-3-methylphenyl)methyl]piperazin-1-yl]ethanone?
2-amino-1-[4-[(4-fluoro-3-methylphenyl)methyl]piperazin-1-yl]ethanone has a molecular weight of 265.33 g/mol, XLogP of 0.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[4-[(4-fluoro-3-methylphenyl)methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 82486701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).