ethyl 4-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]piperidine-1-carboxylate

C21H31N3O3 — CID 113074667

IUPACethyl 4-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2CCN(C(=O)c3ccc(C)c(C)c3)CC2)CC1
InChIInChI=1S/C21H31N3O3/c1-4-27-21(26)24-9-7-19(8-10-24)22-11-13-23(14-12-22)20(25)18-6-5-16(2)17(3)15-18/h5-6,15,19H,4,7-14H2,1-3H3
InChIKeyKLAKGUDKPKGWJP-UHFFFAOYSA-N
MW373.50 g/mol
LogP2.68
Rot. Bonds3

About ethyl 4-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]piperidine-1-carboxylate

ethyl 4-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]piperidine-1-carboxylate (PubChem CID 113074667) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is ethyl 4-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]piperidine-1-carboxylate
PubChem CID113074667
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Nameethyl 4-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2CCN(C(=O)c3ccc(C)c(C)c3)CC2)CC1
InChIInChI=1S/C21H31N3O3/c1-4-27-21(26)24-9-7-19(8-10-24)22-11-13-23(14-12-22)20(25)18-6-5-16(2)17(3)15-18/h5-6,15,19H,4,7-14H2,1-3H3
InChIKeyKLAKGUDKPKGWJP-UHFFFAOYSA-N
XLogP2.68
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3,4-dimethylphenyl)-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]methanone
CID 90616508
ethyl 4-(3,4-dimethylbenzoyl)piperidine-1-carboxylate
CID 110394203
ethyl N-[1-(3,4-dimethylbenzoyl)piperidin-4-yl]carbamate
CID 47906995
[4-(aminomethyl)piperidin-1-yl]-(3,4-dimethylphenyl)methanone
CID 28706771
(4-cyclohexylpiperazin-1-yl)-(3-methoxy-4-methylphenyl)methanone
CID 142234561
1-(3,4-dimethylbenzoyl)piperidine-4-carboxamide
CID 2935139
ethyl 4-(4-methylbenzoyl)piperazine-1-carboxylate
CID 3146125
ethyl 4-[1-(2-amino-5-bromobenzoyl)piperidin-4-yl]-1,4-diazepane-1-carboxylate
CID 171665879
ethyl 4-(4-phenylpiperazin-1-yl)piperidine-1-carboxylate
CID 3469280
ethyl 4-[4-(cyclopropanecarbonyl)piperazin-1-yl]piperidine-1-carboxylate
CID 113074649
ethyl 4-[3-(dimethylsulfamoyl)-4-methylbenzoyl]piperazine-1-carboxylate
CID 110295888
ethyl 4-[(3S)-1-[2-(3,4-dimethylphenyl)acetyl]piperidin-3-yl]piperazine-1-carboxylate
CID 95713864

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]piperidine-1-carboxylate (CID 113074667) is ethyl 4-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(N2CCN(C(=O)c3ccc(C)c(C)c3)CC2)CC1.
What is the InChIKey of ethyl 4-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]piperidine-1-carboxylate?
The InChIKey is KLAKGUDKPKGWJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-4-27-21(26)24-9-7-19(8-10-24)22-11-13-23(14-12-22)20(25)18-6-5-16(2)17(3)15-18/h5-6,15,19H,4,7-14H2,1-3H3.
What are the key properties of ethyl 4-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]piperidine-1-carboxylate?
ethyl 4-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]piperidine-1-carboxylate has a molecular weight of 373.50 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 113074667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).