2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline;molecular hydrogen

C17H30N4O — CID 144787336

IUPAC2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline;molecular hydrogen
SMILESCOc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1N.[H][H]
InChIInChI=1S/C17H28N4O.H2/c1-19-9-11-21(12-10-19)14-5-7-20(8-6-14)15-3-4-16(18)17(13-15)22-2;/h3-4,13-14H,5-12,18H2,1-2H3;1H
InChIKeyXEOMBNHBOCRCSC-UHFFFAOYSA-N
MW306.45 g/mol
LogP1.74
Rot. Bonds3

About 2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline;molecular hydrogen

2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline;molecular hydrogen (PubChem CID 144787336) has the molecular formula C17H30N4O and a molecular weight of 306.45 g/mol. Its IUPAC name is 2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline;molecular hydrogen.

Molecular Properties

Compound Name2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline;molecular hydrogen
PubChem CID144787336
Molecular FormulaC17H30N4O
Molecular Weight306.45 g/mol
Exact Mass306.24
IUPAC Name2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline;molecular hydrogen
SMILESCOc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1N.[H][H]
InChIInChI=1S/C17H28N4O.H2/c1-19-9-11-21(12-10-19)14-5-7-20(8-6-14)15-3-4-16(18)17(13-15)22-2;/h3-4,13-14H,5-12,18H2,1-2H3;1H
InChIKeyXEOMBNHBOCRCSC-UHFFFAOYSA-N
XLogP1.74
TPSA44.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 51.74
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 2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline;molecular hydrogen?
The IUPAC name of 2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline;molecular hydrogen (CID 144787336) is 2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline;molecular hydrogen.
What is the SMILES notation for 2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline;molecular hydrogen?
The canonical SMILES for 2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline;molecular hydrogen is COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1N.[H][H].
What is the InChIKey of 2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline;molecular hydrogen?
The InChIKey is XEOMBNHBOCRCSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O.H2/c1-19-9-11-21(12-10-19)14-5-7-20(8-6-14)15-3-4-16(18)17(13-15)22-2;/h3-4,13-14H,5-12,18H2,1-2H3;1H.
What are the key properties of 2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline;molecular hydrogen?
2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline;molecular hydrogen has a molecular weight of 306.45 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline;molecular hydrogen is sourced from PubChem (CID 144787336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).