1-[2-amino-5-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]ethanone

C16H23N3O — CID 104612490

IUPAC1-[2-amino-5-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1cc(N2CCN(CC3CC3)CC2)ccc1N
InChIInChI=1S/C16H23N3O/c1-12(20)15-10-14(4-5-16(15)17)19-8-6-18(7-9-19)11-13-2-3-13/h4-5,10,13H,2-3,6-9,11,17H2,1H3
InChIKeySAOSKVIYNGEXEQ-UHFFFAOYSA-N
MW273.38 g/mol
LogP2.00
Rot. Bonds4

About 1-[2-amino-5-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]ethanone

1-[2-amino-5-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]ethanone (PubChem CID 104612490) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is 1-[2-amino-5-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-amino-5-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]ethanone
PubChem CID104612490
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC Name1-[2-amino-5-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1cc(N2CCN(CC3CC3)CC2)ccc1N
InChIInChI=1S/C16H23N3O/c1-12(20)15-10-14(4-5-16(15)17)19-8-6-18(7-9-19)11-13-2-3-13/h4-5,10,13H,2-3,6-9,11,17H2,1H3
InChIKeySAOSKVIYNGEXEQ-UHFFFAOYSA-N
XLogP2.00
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-5-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]ethanone?
The IUPAC name of 1-[2-amino-5-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]ethanone (CID 104612490) is 1-[2-amino-5-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[2-amino-5-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[2-amino-5-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]ethanone is CC(=O)c1cc(N2CCN(CC3CC3)CC2)ccc1N.
What is the InChIKey of 1-[2-amino-5-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]ethanone?
The InChIKey is SAOSKVIYNGEXEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O/c1-12(20)15-10-14(4-5-16(15)17)19-8-6-18(7-9-19)11-13-2-3-13/h4-5,10,13H,2-3,6-9,11,17H2,1H3.
What are the key properties of 1-[2-amino-5-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]ethanone?
1-[2-amino-5-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]ethanone has a molecular weight of 273.38 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-5-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]ethanone is sourced from PubChem (CID 104612490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).