2-[2-methoxy-5-methyl-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]aniline

C23H33N5O — CID 155714107

IUPAC2-[2-methoxy-5-methyl-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]aniline
SMILESCOc1nc(N2CCC(N3CCN(C)CC3)CC2)c(C)cc1-c1ccccc1N
InChIInChI=1S/C23H33N5O/c1-17-16-20(19-6-4-5-7-21(19)24)23(29-3)25-22(17)28-10-8-18(9-11-28)27-14-12-26(2)13-15-27/h4-7,16,18H,8-15,24H2,1-3H3
InChIKeyYVECUHRXLPMSSZ-UHFFFAOYSA-N
MW395.55 g/mol
LogP2.86
Rot. Bonds4

About 2-[2-methoxy-5-methyl-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]aniline

2-[2-methoxy-5-methyl-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]aniline (PubChem CID 155714107) has the molecular formula C23H33N5O and a molecular weight of 395.55 g/mol. Its IUPAC name is 2-[2-methoxy-5-methyl-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]aniline.

Molecular Properties

Compound Name2-[2-methoxy-5-methyl-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]aniline
PubChem CID155714107
Molecular FormulaC23H33N5O
Molecular Weight395.55 g/mol
Exact Mass395.27
IUPAC Name2-[2-methoxy-5-methyl-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]aniline
SMILESCOc1nc(N2CCC(N3CCN(C)CC3)CC2)c(C)cc1-c1ccccc1N
InChIInChI=1S/C23H33N5O/c1-17-16-20(19-6-4-5-7-21(19)24)23(29-3)25-22(17)28-10-8-18(9-11-28)27-14-12-26(2)13-15-27/h4-7,16,18H,8-15,24H2,1-3H3
InChIKeyYVECUHRXLPMSSZ-UHFFFAOYSA-N
XLogP2.86
TPSA57.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.55
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[2-methoxy-5-methyl-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]aniline?
The IUPAC name of 2-[2-methoxy-5-methyl-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]aniline (CID 155714107) is 2-[2-methoxy-5-methyl-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]aniline.
What is the SMILES notation for 2-[2-methoxy-5-methyl-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]aniline?
The canonical SMILES for 2-[2-methoxy-5-methyl-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]aniline is COc1nc(N2CCC(N3CCN(C)CC3)CC2)c(C)cc1-c1ccccc1N.
What is the InChIKey of 2-[2-methoxy-5-methyl-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]aniline?
The InChIKey is YVECUHRXLPMSSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O/c1-17-16-20(19-6-4-5-7-21(19)24)23(29-3)25-22(17)28-10-8-18(9-11-28)27-14-12-26(2)13-15-27/h4-7,16,18H,8-15,24H2,1-3H3.
What are the key properties of 2-[2-methoxy-5-methyl-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]aniline?
2-[2-methoxy-5-methyl-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]aniline has a molecular weight of 395.55 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-5-methyl-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]aniline is sourced from PubChem (CID 155714107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).