1-[2-(2-methoxyphenyl)-4-[4-methyl-3-(pyridin-4-ylmethylamino)benzoyl]piperazin-1-yl]ethanone

C27H30N4O3 — CID 132767523

IUPAC1-[2-(2-methoxyphenyl)-4-[4-methyl-3-(pyridin-4-ylmethylamino)benzoyl]piperazin-1-yl]ethanone
SMILESCOc1ccccc1C1CN(C(=O)c2ccc(C)c(NCc3ccncc3)c2)CCN1C(C)=O
InChIInChI=1S/C27H30N4O3/c1-19-8-9-22(16-24(19)29-17-21-10-12-28-13-11-21)27(33)30-14-15-31(20(2)32)25(18-30)23-6-4-5-7-26(23)34-3/h4-13,16,25,29H,14-15,17-18H2,1-3H3
InChIKeyNCRHGFPVWUAIEI-UHFFFAOYSA-N
MW458.56 g/mol
LogP4.06
Rot. Bonds6

About 1-[2-(2-methoxyphenyl)-4-[4-methyl-3-(pyridin-4-ylmethylamino)benzoyl]piperazin-1-yl]ethanone

1-[2-(2-methoxyphenyl)-4-[4-methyl-3-(pyridin-4-ylmethylamino)benzoyl]piperazin-1-yl]ethanone (PubChem CID 132767523) has the molecular formula C27H30N4O3 and a molecular weight of 458.56 g/mol. Its IUPAC name is 1-[2-(2-methoxyphenyl)-4-[4-methyl-3-(pyridin-4-ylmethylamino)benzoyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[2-(2-methoxyphenyl)-4-[4-methyl-3-(pyridin-4-ylmethylamino)benzoyl]piperazin-1-yl]ethanone
PubChem CID132767523
Molecular FormulaC27H30N4O3
Molecular Weight458.56 g/mol
Exact Mass458.23
IUPAC Name1-[2-(2-methoxyphenyl)-4-[4-methyl-3-(pyridin-4-ylmethylamino)benzoyl]piperazin-1-yl]ethanone
SMILESCOc1ccccc1C1CN(C(=O)c2ccc(C)c(NCc3ccncc3)c2)CCN1C(C)=O
InChIInChI=1S/C27H30N4O3/c1-19-8-9-22(16-24(19)29-17-21-10-12-28-13-11-21)27(33)30-14-15-31(20(2)32)25(18-30)23-6-4-5-7-26(23)34-3/h4-13,16,25,29H,14-15,17-18H2,1-3H3
InChIKeyNCRHGFPVWUAIEI-UHFFFAOYSA-N
XLogP4.06
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[2-(2-methoxyphenyl)-4-[4-methyl-3-(pyridin-4-ylmethylamino)benzoyl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

1-[(2R)-2-(4-methoxyphenyl)-4-[4-methyl-3-(pyridin-2-ylmethylamino)benzoyl]piperazin-1-yl]ethanone
CID 129459608
1-[3-(4-methoxyphenyl)-4-[4-methoxy-3-(pyridin-4-ylmethylamino)benzoyl]piperazin-1-yl]ethanone
CID 155986617
N-methyl-3-[1-methyl-4-[4-methyl-3-(pyridin-4-ylmethylamino)benzoyl]piperazin-2-yl]benzamide
CID 110151359
1-[3-(4-methoxyphenyl)-4-[4-methyl-3-(pyridin-3-ylmethylamino)benzoyl]piperazin-1-yl]ethanone
CID 132767525
1-[4-benzoyl-3-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 110109313
1-[(2R)-2-(2-methoxyphenyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone
CID 124955238
1-[(2S)-4-acetyl-2-(2-methoxyphenyl)piperazin-1-yl]-3-methoxypropan-1-one
CID 124947831
[(4R)-4-(imidazo[1,2-a]pyridin-8-ylmethyl)azepan-1-yl]-[4-methyl-3-(pyridin-4-ylmethylamino)phenyl]methanone
CID 124949141
(3R)-1-[4-methoxy-3-(pyridin-4-ylmethylamino)benzoyl]-3-pyridin-2-ylpiperidine-3-carboxamide
CID 124972936
1-[(3S)-3-(2-methoxyphenyl)-4-(pyrimidin-5-ylmethyl)piperazin-1-yl]ethanone
CID 124953559
1-[(2R)-2-(2-methoxyphenyl)-4-(pyridin-2-ylmethyl)piperazin-1-yl]ethanone
CID 124977259
[(3R)-3-(2-methoxyphenyl)-4-methylpiperazin-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 124992452

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methoxyphenyl)-4-[4-methyl-3-(pyridin-4-ylmethylamino)benzoyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[2-(2-methoxyphenyl)-4-[4-methyl-3-(pyridin-4-ylmethylamino)benzoyl]piperazin-1-yl]ethanone (CID 132767523) is 1-[2-(2-methoxyphenyl)-4-[4-methyl-3-(pyridin-4-ylmethylamino)benzoyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[2-(2-methoxyphenyl)-4-[4-methyl-3-(pyridin-4-ylmethylamino)benzoyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[2-(2-methoxyphenyl)-4-[4-methyl-3-(pyridin-4-ylmethylamino)benzoyl]piperazin-1-yl]ethanone is COc1ccccc1C1CN(C(=O)c2ccc(C)c(NCc3ccncc3)c2)CCN1C(C)=O.
What is the InChIKey of 1-[2-(2-methoxyphenyl)-4-[4-methyl-3-(pyridin-4-ylmethylamino)benzoyl]piperazin-1-yl]ethanone?
The InChIKey is NCRHGFPVWUAIEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3/c1-19-8-9-22(16-24(19)29-17-21-10-12-28-13-11-21)27(33)30-14-15-31(20(2)32)25(18-30)23-6-4-5-7-26(23)34-3/h4-13,16,25,29H,14-15,17-18H2,1-3H3.
What are the key properties of 1-[2-(2-methoxyphenyl)-4-[4-methyl-3-(pyridin-4-ylmethylamino)benzoyl]piperazin-1-yl]ethanone?
1-[2-(2-methoxyphenyl)-4-[4-methyl-3-(pyridin-4-ylmethylamino)benzoyl]piperazin-1-yl]ethanone has a molecular weight of 458.56 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methoxyphenyl)-4-[4-methyl-3-(pyridin-4-ylmethylamino)benzoyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 132767523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).