1-[4-(4-azido-2-chlorophenyl)piperazin-1-yl]ethanone

C12H14ClN5O — CID 169325203

IUPAC1-[4-(4-azido-2-chlorophenyl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(N=[N+]=[N-])cc2Cl)CC1
InChIInChI=1S/C12H14ClN5O/c1-9(19)17-4-6-18(7-5-17)12-3-2-10(15-16-14)8-11(12)13/h2-3,8H,4-7H2,1H3
InChIKeyFFOBDIPJXROOKO-UHFFFAOYSA-N
MW279.73 g/mol
LogP2.95
Rot. Bonds2

About 1-[4-(4-azido-2-chlorophenyl)piperazin-1-yl]ethanone

1-[4-(4-azido-2-chlorophenyl)piperazin-1-yl]ethanone (PubChem CID 169325203) has the molecular formula C12H14ClN5O and a molecular weight of 279.73 g/mol. Its IUPAC name is 1-[4-(4-azido-2-chlorophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(4-azido-2-chlorophenyl)piperazin-1-yl]ethanone
PubChem CID169325203
Molecular FormulaC12H14ClN5O
Molecular Weight279.73 g/mol
Exact Mass279.09
IUPAC Name1-[4-(4-azido-2-chlorophenyl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(N=[N+]=[N-])cc2Cl)CC1
InChIInChI=1S/C12H14ClN5O/c1-9(19)17-4-6-18(7-5-17)12-3-2-10(15-16-14)8-11(12)13/h2-3,8H,4-7H2,1H3
InChIKeyFFOBDIPJXROOKO-UHFFFAOYSA-N
XLogP2.95
TPSA72.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.73
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

1-[4-(2-azidophenyl)piperazin-1-yl]ethanone
CID 151820307
1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethanone
CID 2887588
1-[4-(2-chloro-4-nitrophenyl)-1,4-diazepan-1-yl]ethanone
CID 4117461
1-[4-[2-chloro-4-[1-(ethylamino)ethyl]phenyl]piperazin-1-yl]ethanone
CID 62907806
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethanone
CID 1081002
1-[4-[5-chloro-2-(hydroxymethyl)phenyl]piperazin-1-yl]ethanone
CID 114845158
5-azido-2-(3-methylpiperidin-1-yl)benzoic acid
CID 169324978
2-chloro-N'-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]ethanimidamide
CID 169366671
2-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-1-(diaminomethylidene)guanidine
CID 168603557
N-[2-(4-acetylpiperazin-1-yl)-5-chlorophenyl]formamide
CID 168653528
2-(4-acetylpiperazin-1-yl)-5-fluorobenzaldehyde
CID 43312919
1-[4-(3-chloro-4-hydroxyphenyl)piperazin-1-yl]ethanone
CID 142506397

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-azido-2-chlorophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-(4-azido-2-chlorophenyl)piperazin-1-yl]ethanone (CID 169325203) is 1-[4-(4-azido-2-chlorophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(4-azido-2-chlorophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-(4-azido-2-chlorophenyl)piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ccc(N=[N+]=[N-])cc2Cl)CC1.
What is the InChIKey of 1-[4-(4-azido-2-chlorophenyl)piperazin-1-yl]ethanone?
The InChIKey is FFOBDIPJXROOKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN5O/c1-9(19)17-4-6-18(7-5-17)12-3-2-10(15-16-14)8-11(12)13/h2-3,8H,4-7H2,1H3.
What are the key properties of 1-[4-(4-azido-2-chlorophenyl)piperazin-1-yl]ethanone?
1-[4-(4-azido-2-chlorophenyl)piperazin-1-yl]ethanone has a molecular weight of 279.73 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-azido-2-chlorophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 169325203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).