4-[[4-[3,5-dimethyl-4-(pyridin-3-ylmethoxy)benzoyl]piperazin-1-yl]methyl]benzamide

C27H30N4O3 — CID 112827508

IUPAC4-[[4-[3,5-dimethyl-4-(pyridin-3-ylmethoxy)benzoyl]piperazin-1-yl]methyl]benzamide
SMILESCc1cc(C(=O)N2CCN(Cc3ccc(C(N)=O)cc3)CC2)cc(C)c1OCc1cccnc1
InChIInChI=1S/C27H30N4O3/c1-19-14-24(15-20(2)25(19)34-18-22-4-3-9-29-16-22)27(33)31-12-10-30(11-13-31)17-21-5-7-23(8-6-21)26(28)32/h3-9,14-16H,10-13,17-18H2,1-2H3,(H2,28,32)
InChIKeyRMOOGXZMDICIRL-UHFFFAOYSA-N
MW458.56 g/mol
LogP3.33
Rot. Bonds7

About 4-[[4-[3,5-dimethyl-4-(pyridin-3-ylmethoxy)benzoyl]piperazin-1-yl]methyl]benzamide

4-[[4-[3,5-dimethyl-4-(pyridin-3-ylmethoxy)benzoyl]piperazin-1-yl]methyl]benzamide (PubChem CID 112827508) has the molecular formula C27H30N4O3 and a molecular weight of 458.56 g/mol. Its IUPAC name is 4-[[4-[3,5-dimethyl-4-(pyridin-3-ylmethoxy)benzoyl]piperazin-1-yl]methyl]benzamide.

Molecular Properties

Compound Name4-[[4-[3,5-dimethyl-4-(pyridin-3-ylmethoxy)benzoyl]piperazin-1-yl]methyl]benzamide
PubChem CID112827508
Molecular FormulaC27H30N4O3
Molecular Weight458.56 g/mol
Exact Mass458.23
IUPAC Name4-[[4-[3,5-dimethyl-4-(pyridin-3-ylmethoxy)benzoyl]piperazin-1-yl]methyl]benzamide
SMILESCc1cc(C(=O)N2CCN(Cc3ccc(C(N)=O)cc3)CC2)cc(C)c1OCc1cccnc1
InChIInChI=1S/C27H30N4O3/c1-19-14-24(15-20(2)25(19)34-18-22-4-3-9-29-16-22)27(33)31-12-10-30(11-13-31)17-21-5-7-23(8-6-21)26(28)32/h3-9,14-16H,10-13,17-18H2,1-2H3,(H2,28,32)
InChIKeyRMOOGXZMDICIRL-UHFFFAOYSA-N
XLogP3.33
TPSA88.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3,5-dimethyl-4-(pyridin-3-ylmethoxy)phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
CID 112823978
1-[3,5-dimethyl-4-(pyridin-3-ylmethoxy)benzoyl]piperidine-4-carboxamide
CID 39717853
2-[4-[3,5-dimethyl-4-(pyridin-3-ylmethoxy)benzoyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 52588754
3,5-dimethyl-4-(pyridin-3-ylmethoxy)-N-[4-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 55699320
[3,5-dimethyl-4-(pyridin-3-ylmethoxy)phenyl]-[(3R)-3-methylpiperazin-1-yl]methanone
CID 124620670
[4-[(3-chlorophenoxy)methyl]phenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 19572749
[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-[3,5-dimethyl-4-(pyridin-3-ylmethoxy)phenyl]methanone
CID 124696407
[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-[4-[(2,6-dimethylphenoxy)methyl]phenyl]methanone
CID 19295139
[4-[(2,6-dimethylphenoxy)methyl]phenyl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 19323232
methyl 4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]benzoate
CID 19572760
N'-[3,5-dimethyl-4-(pyridin-3-ylmethoxy)benzoyl]pyridine-3-carbohydrazide
CID 39716937
[3-[(2-chloro-5-methylphenoxy)methyl]phenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 19572750

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[3,5-dimethyl-4-(pyridin-3-ylmethoxy)benzoyl]piperazin-1-yl]methyl]benzamide?
The IUPAC name of 4-[[4-[3,5-dimethyl-4-(pyridin-3-ylmethoxy)benzoyl]piperazin-1-yl]methyl]benzamide (CID 112827508) is 4-[[4-[3,5-dimethyl-4-(pyridin-3-ylmethoxy)benzoyl]piperazin-1-yl]methyl]benzamide.
What is the SMILES notation for 4-[[4-[3,5-dimethyl-4-(pyridin-3-ylmethoxy)benzoyl]piperazin-1-yl]methyl]benzamide?
The canonical SMILES for 4-[[4-[3,5-dimethyl-4-(pyridin-3-ylmethoxy)benzoyl]piperazin-1-yl]methyl]benzamide is Cc1cc(C(=O)N2CCN(Cc3ccc(C(N)=O)cc3)CC2)cc(C)c1OCc1cccnc1.
What is the InChIKey of 4-[[4-[3,5-dimethyl-4-(pyridin-3-ylmethoxy)benzoyl]piperazin-1-yl]methyl]benzamide?
The InChIKey is RMOOGXZMDICIRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3/c1-19-14-24(15-20(2)25(19)34-18-22-4-3-9-29-16-22)27(33)31-12-10-30(11-13-31)17-21-5-7-23(8-6-21)26(28)32/h3-9,14-16H,10-13,17-18H2,1-2H3,(H2,28,32).
What are the key properties of 4-[[4-[3,5-dimethyl-4-(pyridin-3-ylmethoxy)benzoyl]piperazin-1-yl]methyl]benzamide?
4-[[4-[3,5-dimethyl-4-(pyridin-3-ylmethoxy)benzoyl]piperazin-1-yl]methyl]benzamide has a molecular weight of 458.56 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[3,5-dimethyl-4-(pyridin-3-ylmethoxy)benzoyl]piperazin-1-yl]methyl]benzamide is sourced from PubChem (CID 112827508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).