1-[4-[(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone

C24H30N6O — CID 46970334

IUPAC1-[4-[(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone
SMILESCN(CC(=O)N1CCN(C(c2ccccc2)c2nccn2C)CC1)Cc1cccnc1
InChIInChI=1S/C24H30N6O/c1-27(18-20-7-6-10-25-17-20)19-22(31)29-13-15-30(16-14-29)23(21-8-4-3-5-9-21)24-26-11-12-28(24)2/h3-12,17,23H,13-16,18-19H2,1-2H3
InChIKeyRUUQDWOTVVXRLU-UHFFFAOYSA-N
MW418.55 g/mol
LogP2.18
Rot. Bonds7

About 1-[4-[(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone

1-[4-[(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone (PubChem CID 46970334) has the molecular formula C24H30N6O and a molecular weight of 418.55 g/mol. Its IUPAC name is 1-[4-[(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone.

Molecular Properties

Compound Name1-[4-[(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone
PubChem CID46970334
Molecular FormulaC24H30N6O
Molecular Weight418.55 g/mol
Exact Mass418.25
IUPAC Name1-[4-[(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone
SMILESCN(CC(=O)N1CCN(C(c2ccccc2)c2nccn2C)CC1)Cc1cccnc1
InChIInChI=1S/C24H30N6O/c1-27(18-20-7-6-10-25-17-20)19-22(31)29-13-15-30(16-14-29)23(21-8-4-3-5-9-21)24-26-11-12-28(24)2/h3-12,17,23H,13-16,18-19H2,1-2H3
InChIKeyRUUQDWOTVVXRLU-UHFFFAOYSA-N
XLogP2.18
TPSA57.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.55
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone?
The IUPAC name of 1-[4-[(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone (CID 46970334) is 1-[4-[(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone.
What is the SMILES notation for 1-[4-[(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone?
The canonical SMILES for 1-[4-[(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone is CN(CC(=O)N1CCN(C(c2ccccc2)c2nccn2C)CC1)Cc1cccnc1.
What is the InChIKey of 1-[4-[(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone?
The InChIKey is RUUQDWOTVVXRLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O/c1-27(18-20-7-6-10-25-17-20)19-22(31)29-13-15-30(16-14-29)23(21-8-4-3-5-9-21)24-26-11-12-28(24)2/h3-12,17,23H,13-16,18-19H2,1-2H3.
What are the key properties of 1-[4-[(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone?
1-[4-[(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone has a molecular weight of 418.55 g/mol, XLogP of 2.18, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone is sourced from PubChem (CID 46970334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).