6-[4-[(3-amino-2-ethylphenyl)methyl]piperazin-1-yl]pyridine-3-carbonitrile

C19H23N5 — CID 141124570

IUPAC6-[4-[(3-amino-2-ethylphenyl)methyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESCCc1c(N)cccc1CN1CCN(c2ccc(C#N)cn2)CC1
InChIInChI=1S/C19H23N5/c1-2-17-16(4-3-5-18(17)21)14-23-8-10-24(11-9-23)19-7-6-15(12-20)13-22-19/h3-7,13H,2,8-11,14,21H2,1H3
InChIKeyHSELSISDZCHZKB-UHFFFAOYSA-N
MW321.43 g/mol
LogP2.42
Rot. Bonds4

About 6-[4-[(3-amino-2-ethylphenyl)methyl]piperazin-1-yl]pyridine-3-carbonitrile

6-[4-[(3-amino-2-ethylphenyl)methyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 141124570) has the molecular formula C19H23N5 and a molecular weight of 321.43 g/mol. Its IUPAC name is 6-[4-[(3-amino-2-ethylphenyl)methyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-[(3-amino-2-ethylphenyl)methyl]piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID141124570
Molecular FormulaC19H23N5
Molecular Weight321.43 g/mol
Exact Mass321.20
IUPAC Name6-[4-[(3-amino-2-ethylphenyl)methyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESCCc1c(N)cccc1CN1CCN(c2ccc(C#N)cn2)CC1
InChIInChI=1S/C19H23N5/c1-2-17-16(4-3-5-18(17)21)14-23-8-10-24(11-9-23)19-7-6-15(12-20)13-22-19/h3-7,13H,2,8-11,14,21H2,1H3
InChIKeyHSELSISDZCHZKB-UHFFFAOYSA-N
XLogP2.42
TPSA69.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[(3-amino-2-ethylphenyl)methyl]piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[4-[(3-amino-2-ethylphenyl)methyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 141124570) is 6-[4-[(3-amino-2-ethylphenyl)methyl]piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[4-[(3-amino-2-ethylphenyl)methyl]piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[4-[(3-amino-2-ethylphenyl)methyl]piperazin-1-yl]pyridine-3-carbonitrile is CCc1c(N)cccc1CN1CCN(c2ccc(C#N)cn2)CC1.
What is the InChIKey of 6-[4-[(3-amino-2-ethylphenyl)methyl]piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is HSELSISDZCHZKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5/c1-2-17-16(4-3-5-18(17)21)14-23-8-10-24(11-9-23)19-7-6-15(12-20)13-22-19/h3-7,13H,2,8-11,14,21H2,1H3.
What are the key properties of 6-[4-[(3-amino-2-ethylphenyl)methyl]piperazin-1-yl]pyridine-3-carbonitrile?
6-[4-[(3-amino-2-ethylphenyl)methyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 321.43 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(3-amino-2-ethylphenyl)methyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 141124570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).