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

C27H30N4O3 — CID 132767525

IUPAC1-[3-(4-methoxyphenyl)-4-[4-methyl-3-(pyridin-3-ylmethylamino)benzoyl]piperazin-1-yl]ethanone
SMILESCOc1ccc(C2CN(C(C)=O)CCN2C(=O)c2ccc(C)c(NCc3cccnc3)c2)cc1
InChIInChI=1S/C27H30N4O3/c1-19-6-7-23(15-25(19)29-17-21-5-4-12-28-16-21)27(33)31-14-13-30(20(2)32)18-26(31)22-8-10-24(34-3)11-9-22/h4-12,15-16,26,29H,13-14,17-18H2,1-3H3
InChIKeyJAOSNLUKWFDYRH-UHFFFAOYSA-N
MW458.56 g/mol
LogP4.06
Rot. Bonds6

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

1-[3-(4-methoxyphenyl)-4-[4-methyl-3-(pyridin-3-ylmethylamino)benzoyl]piperazin-1-yl]ethanone (PubChem CID 132767525) has the molecular formula C27H30N4O3 and a molecular weight of 458.56 g/mol. Its IUPAC name is 1-[3-(4-methoxyphenyl)-4-[4-methyl-3-(pyridin-3-ylmethylamino)benzoyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-(4-methoxyphenyl)-4-[4-methyl-3-(pyridin-3-ylmethylamino)benzoyl]piperazin-1-yl]ethanone
PubChem CID132767525
Molecular FormulaC27H30N4O3
Molecular Weight458.56 g/mol
Exact Mass458.23
IUPAC Name1-[3-(4-methoxyphenyl)-4-[4-methyl-3-(pyridin-3-ylmethylamino)benzoyl]piperazin-1-yl]ethanone
SMILESCOc1ccc(C2CN(C(C)=O)CCN2C(=O)c2ccc(C)c(NCc3cccnc3)c2)cc1
InChIInChI=1S/C27H30N4O3/c1-19-6-7-23(15-25(19)29-17-21-5-4-12-28-16-21)27(33)31-14-13-30(20(2)32)18-26(31)22-8-10-24(34-3)11-9-22/h4-12,15-16,26,29H,13-14,17-18H2,1-3H3
InChIKeyJAOSNLUKWFDYRH-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-[3-(4-methoxyphenyl)-4-[4-methyl-3-(pyridin-3-ylmethylamino)benzoyl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

1-[3-(4-methoxyphenyl)-4-[4-methoxy-3-(pyridin-4-ylmethylamino)benzoyl]piperazin-1-yl]ethanone
CID 155986617
1-[(2R)-2-(4-methoxyphenyl)-4-[4-methyl-3-(pyridin-2-ylmethylamino)benzoyl]piperazin-1-yl]ethanone
CID 129459608
1-[(3S)-3-(4-methoxyphenyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone
CID 124947507
1-[2-(2-methoxyphenyl)-4-[4-methyl-3-(pyridin-4-ylmethylamino)benzoyl]piperazin-1-yl]ethanone
CID 132767523
(2S)-4-benzyl-N-methyl-1-[4-methyl-3-(pyridin-3-ylmethylamino)benzoyl]piperazine-2-carboxamide
CID 129458336
5-methoxy-2-methyl-N-(pyridin-3-ylmethyl)aniline;molecular hydrogen
CID 144774827
1-[3-(4-methoxyphenyl)-4-(thiophene-3-carbonyl)piperazin-1-yl]ethanone
CID 110109440
methyl 4-(4-methoxybenzoyl)-1-(pyridine-3-carbonyl)piperazine-2-carboxylate
CID 78454993
[(3R)-3-(4-methoxyphenyl)-4-methylpiperazin-1-yl]-pyridin-3-ylmethanone
CID 124953934
1-[2-(4-methoxyphenyl)-4-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]piperazin-1-yl]ethanone
CID 132772361
[4-methyl-3-(pyridin-3-ylmethylamino)phenyl]-[(4S)-4-(pyrazolo[1,5-a]pyridin-4-ylmethyl)azepan-1-yl]methanone
CID 125021724
1-[(2R)-4-[3-[(3-fluorophenyl)methoxy]benzoyl]-2-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 124975618

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-methoxyphenyl)-4-[4-methyl-3-(pyridin-3-ylmethylamino)benzoyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[3-(4-methoxyphenyl)-4-[4-methyl-3-(pyridin-3-ylmethylamino)benzoyl]piperazin-1-yl]ethanone (CID 132767525) is 1-[3-(4-methoxyphenyl)-4-[4-methyl-3-(pyridin-3-ylmethylamino)benzoyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[3-(4-methoxyphenyl)-4-[4-methyl-3-(pyridin-3-ylmethylamino)benzoyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[3-(4-methoxyphenyl)-4-[4-methyl-3-(pyridin-3-ylmethylamino)benzoyl]piperazin-1-yl]ethanone is COc1ccc(C2CN(C(C)=O)CCN2C(=O)c2ccc(C)c(NCc3cccnc3)c2)cc1.
What is the InChIKey of 1-[3-(4-methoxyphenyl)-4-[4-methyl-3-(pyridin-3-ylmethylamino)benzoyl]piperazin-1-yl]ethanone?
The InChIKey is JAOSNLUKWFDYRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3/c1-19-6-7-23(15-25(19)29-17-21-5-4-12-28-16-21)27(33)31-14-13-30(20(2)32)18-26(31)22-8-10-24(34-3)11-9-22/h4-12,15-16,26,29H,13-14,17-18H2,1-3H3.
What are the key properties of 1-[3-(4-methoxyphenyl)-4-[4-methyl-3-(pyridin-3-ylmethylamino)benzoyl]piperazin-1-yl]ethanone?
1-[3-(4-methoxyphenyl)-4-[4-methyl-3-(pyridin-3-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-[3-(4-methoxyphenyl)-4-[4-methyl-3-(pyridin-3-ylmethylamino)benzoyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 132767525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).