ethyl 4-[4-[(2,3-dimethylphenyl)carbamoyl]piperazin-1-yl]piperidine-1-carboxylate

C21H32N4O3 — CID 113110044

IUPACethyl 4-[4-[(2,3-dimethylphenyl)carbamoyl]piperazin-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2CCN(C(=O)Nc3cccc(C)c3C)CC2)CC1
InChIInChI=1S/C21H32N4O3/c1-4-28-21(27)25-10-8-18(9-11-25)23-12-14-24(15-13-23)20(26)22-19-7-5-6-16(2)17(19)3/h5-7,18H,4,8-15H2,1-3H3,(H,22,26)
InChIKeyIZMHTAQVSVIFKI-UHFFFAOYSA-N
MW388.51 g/mol
LogP3.07
Rot. Bonds3

About ethyl 4-[4-[(2,3-dimethylphenyl)carbamoyl]piperazin-1-yl]piperidine-1-carboxylate

ethyl 4-[4-[(2,3-dimethylphenyl)carbamoyl]piperazin-1-yl]piperidine-1-carboxylate (PubChem CID 113110044) has the molecular formula C21H32N4O3 and a molecular weight of 388.51 g/mol. Its IUPAC name is ethyl 4-[4-[(2,3-dimethylphenyl)carbamoyl]piperazin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[(2,3-dimethylphenyl)carbamoyl]piperazin-1-yl]piperidine-1-carboxylate
PubChem CID113110044
Molecular FormulaC21H32N4O3
Molecular Weight388.51 g/mol
Exact Mass388.25
IUPAC Nameethyl 4-[4-[(2,3-dimethylphenyl)carbamoyl]piperazin-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2CCN(C(=O)Nc3cccc(C)c3C)CC2)CC1
InChIInChI=1S/C21H32N4O3/c1-4-28-21(27)25-10-8-18(9-11-25)23-12-14-24(15-13-23)20(26)22-19-7-5-6-16(2)17(19)3/h5-7,18H,4,8-15H2,1-3H3,(H,22,26)
InChIKeyIZMHTAQVSVIFKI-UHFFFAOYSA-N
XLogP3.07
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[3-(2,3-dimethylanilino)-3-oxopropanoyl]piperazine-1-carboxylate
CID 108950321
ethyl (3S)-1-[(2,3-dimethylphenyl)carbamoyl]piperidine-3-carboxylate
CID 94172269
ethyl 2-[(4-cyclopentylpiperazine-1-carbonyl)amino]benzoate
CID 113104471
ethyl 4-[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]piperazine-1-carboxylate
CID 8931960
N-(3-chloro-2-methylphenyl)-4-cyclohexylpiperazine-1-carboxamide
CID 2970234
ethyl 4-(4-phenylpiperazin-1-yl)piperidine-1-carboxylate
CID 3469280
ethyl 4-[(2-methylsulfanylphenyl)carbamoyl]piperazine-1-carboxylate
CID 3351841
ethyl 4-[4-[(4-fluorophenyl)methylcarbamoyl]piperazin-1-yl]piperidine-1-carboxylate
CID 113107632
ethyl 4-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]piperidine-1-carboxylate
CID 113074705
ethyl 4-[4-(cyclohexylcarbamoyl)piperazin-1-yl]piperidine-1-carboxylate
CID 113074692
ethyl 4-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]piperidine-1-carboxylate
CID 113074667
4-cyclopropyl-N-naphthalen-1-ylpiperazine-1-carboxamide
CID 51096006

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(2,3-dimethylphenyl)carbamoyl]piperazin-1-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[4-[(2,3-dimethylphenyl)carbamoyl]piperazin-1-yl]piperidine-1-carboxylate (CID 113110044) is ethyl 4-[4-[(2,3-dimethylphenyl)carbamoyl]piperazin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-[(2,3-dimethylphenyl)carbamoyl]piperazin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-[(2,3-dimethylphenyl)carbamoyl]piperazin-1-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(N2CCN(C(=O)Nc3cccc(C)c3C)CC2)CC1.
What is the InChIKey of ethyl 4-[4-[(2,3-dimethylphenyl)carbamoyl]piperazin-1-yl]piperidine-1-carboxylate?
The InChIKey is IZMHTAQVSVIFKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O3/c1-4-28-21(27)25-10-8-18(9-11-25)23-12-14-24(15-13-23)20(26)22-19-7-5-6-16(2)17(19)3/h5-7,18H,4,8-15H2,1-3H3,(H,22,26).
What are the key properties of ethyl 4-[4-[(2,3-dimethylphenyl)carbamoyl]piperazin-1-yl]piperidine-1-carboxylate?
ethyl 4-[4-[(2,3-dimethylphenyl)carbamoyl]piperazin-1-yl]piperidine-1-carboxylate has a molecular weight of 388.51 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[(2,3-dimethylphenyl)carbamoyl]piperazin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 113110044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).