1-(4-methylphenyl)-N-[[1-(5-methyl-2-pyridinyl)pyrrol-2-yl]methyl]-N-(pyridin-4-ylmethyl)methanamine

C25H26N4 — CID 46953874

IUPAC1-(4-methylphenyl)-N-[[1-(5-methyl-2-pyridinyl)pyrrol-2-yl]methyl]-N-(pyridin-4-ylmethyl)methanamine
SMILESCc1ccc(CN(Cc2ccncc2)Cc2cccn2-c2ccc(C)cn2)cc1
InChIInChI=1S/C25H26N4/c1-20-5-8-22(9-6-20)17-28(18-23-11-13-26-14-12-23)19-24-4-3-15-29(24)25-10-7-21(2)16-27-25/h3-16H,17-19H2,1-2H3
InChIKeyHWDZIQDOHLWIAO-UHFFFAOYSA-N
MW382.51 g/mol
LogP5.09
Rot. Bonds7

About 1-(4-methylphenyl)-N-[[1-(5-methyl-2-pyridinyl)pyrrol-2-yl]methyl]-N-(pyridin-4-ylmethyl)methanamine

1-(4-methylphenyl)-N-[[1-(5-methyl-2-pyridinyl)pyrrol-2-yl]methyl]-N-(pyridin-4-ylmethyl)methanamine (PubChem CID 46953874) has the molecular formula C25H26N4 and a molecular weight of 382.51 g/mol. Its IUPAC name is 1-(4-methylphenyl)-N-[[1-(5-methyl-2-pyridinyl)pyrrol-2-yl]methyl]-N-(pyridin-4-ylmethyl)methanamine.

Molecular Properties

Compound Name1-(4-methylphenyl)-N-[[1-(5-methyl-2-pyridinyl)pyrrol-2-yl]methyl]-N-(pyridin-4-ylmethyl)methanamine
PubChem CID46953874
Molecular FormulaC25H26N4
Molecular Weight382.51 g/mol
Exact Mass382.22
IUPAC Name1-(4-methylphenyl)-N-[[1-(5-methyl-2-pyridinyl)pyrrol-2-yl]methyl]-N-(pyridin-4-ylmethyl)methanamine
SMILESCc1ccc(CN(Cc2ccncc2)Cc2cccn2-c2ccc(C)cn2)cc1
InChIInChI=1S/C25H26N4/c1-20-5-8-22(9-6-20)17-28(18-23-11-13-26-14-12-23)19-24-4-3-15-29(24)25-10-7-21(2)16-27-25/h3-16H,17-19H2,1-2H3
InChIKeyHWDZIQDOHLWIAO-UHFFFAOYSA-N
XLogP5.09
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.51
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-N-[[1-(5-methyl-2-pyridinyl)pyrrol-2-yl]methyl]-N-(pyridin-4-ylmethyl)methanamine?
The IUPAC name of 1-(4-methylphenyl)-N-[[1-(5-methyl-2-pyridinyl)pyrrol-2-yl]methyl]-N-(pyridin-4-ylmethyl)methanamine (CID 46953874) is 1-(4-methylphenyl)-N-[[1-(5-methyl-2-pyridinyl)pyrrol-2-yl]methyl]-N-(pyridin-4-ylmethyl)methanamine.
What is the SMILES notation for 1-(4-methylphenyl)-N-[[1-(5-methyl-2-pyridinyl)pyrrol-2-yl]methyl]-N-(pyridin-4-ylmethyl)methanamine?
The canonical SMILES for 1-(4-methylphenyl)-N-[[1-(5-methyl-2-pyridinyl)pyrrol-2-yl]methyl]-N-(pyridin-4-ylmethyl)methanamine is Cc1ccc(CN(Cc2ccncc2)Cc2cccn2-c2ccc(C)cn2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-N-[[1-(5-methyl-2-pyridinyl)pyrrol-2-yl]methyl]-N-(pyridin-4-ylmethyl)methanamine?
The InChIKey is HWDZIQDOHLWIAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4/c1-20-5-8-22(9-6-20)17-28(18-23-11-13-26-14-12-23)19-24-4-3-15-29(24)25-10-7-21(2)16-27-25/h3-16H,17-19H2,1-2H3.
What are the key properties of 1-(4-methylphenyl)-N-[[1-(5-methyl-2-pyridinyl)pyrrol-2-yl]methyl]-N-(pyridin-4-ylmethyl)methanamine?
1-(4-methylphenyl)-N-[[1-(5-methyl-2-pyridinyl)pyrrol-2-yl]methyl]-N-(pyridin-4-ylmethyl)methanamine has a molecular weight of 382.51 g/mol, XLogP of 5.09, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-N-[[1-(5-methyl-2-pyridinyl)pyrrol-2-yl]methyl]-N-(pyridin-4-ylmethyl)methanamine is sourced from PubChem (CID 46953874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).