2-isocyano-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone

C14H17N3O2 — CID 12017077

IUPAC2-isocyano-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
SMILES[C-]#[N+]CC(=O)N1CCN(c2ccccc2OC)CC1
InChIInChI=1S/C14H17N3O2/c1-15-11-14(18)17-9-7-16(8-10-17)12-5-3-4-6-13(12)19-2/h3-6H,7-11H2,2H3
InChIKeyYAJLZFVRXRWDTP-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.26
Rot. Bonds3

About 2-isocyano-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone

2-isocyano-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone (PubChem CID 12017077) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 2-isocyano-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-isocyano-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
PubChem CID12017077
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name2-isocyano-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
SMILES[C-]#[N+]CC(=O)N1CCN(c2ccccc2OC)CC1
InChIInChI=1S/C14H17N3O2/c1-15-11-14(18)17-9-7-16(8-10-17)12-5-3-4-6-13(12)19-2/h3-6H,7-11H2,2H3
InChIKeyYAJLZFVRXRWDTP-UHFFFAOYSA-N
XLogP1.26
TPSA37.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108941985
2-anilino-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone;dihydrochloride
CID 119826557
2-(furan-2-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 110690646
1-[4-(2-methoxyphenyl)piperazin-1-yl]octadecan-1-one
CID 156635306
2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]acetate
CID 7317127
1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one
CID 110688170
[2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 4116089
1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(2,3,4-trimethoxyphenyl)ethanone
CID 8867499
2-(butan-2-ylamino)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 108993359
2-(2-aminophenoxy)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 129452501
3-amino-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 119952615
1-(4-fluorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butane-1,4-dione
CID 9335653

Frequently Asked Questions

What is the IUPAC name of 2-isocyano-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-isocyano-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone (CID 12017077) is 2-isocyano-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-isocyano-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-isocyano-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone is [C-]#[N+]CC(=O)N1CCN(c2ccccc2OC)CC1.
What is the InChIKey of 2-isocyano-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone?
The InChIKey is YAJLZFVRXRWDTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-15-11-14(18)17-9-7-16(8-10-17)12-5-3-4-6-13(12)19-2/h3-6H,7-11H2,2H3.
What are the key properties of 2-isocyano-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone?
2-isocyano-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone has a molecular weight of 259.31 g/mol, XLogP of 1.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyano-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 12017077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).