benzyl 2-[3-[2-(dimethylamino)-2-oxoethyl]-2-oxo-1,3-diazinan-1-yl]piperidine-1-carboxylate

C21H30N4O4 — CID 67760833

IUPACbenzyl 2-[3-[2-(dimethylamino)-2-oxoethyl]-2-oxo-1,3-diazinan-1-yl]piperidine-1-carboxylate
SMILESCN(C)C(=O)CN1CCCN(C2CCCCN2C(=O)OCc2ccccc2)C1=O
InChIInChI=1S/C21H30N4O4/c1-22(2)19(26)15-23-12-8-14-24(20(23)27)18-11-6-7-13-25(18)21(28)29-16-17-9-4-3-5-10-17/h3-5,9-10,18H,6-8,11-16H2,1-2H3
InChIKeyTVHGFSBLOZHJDA-UHFFFAOYSA-N
MW402.50 g/mol
LogP2.35
Rot. Bonds5

About benzyl 2-[3-[2-(dimethylamino)-2-oxoethyl]-2-oxo-1,3-diazinan-1-yl]piperidine-1-carboxylate

benzyl 2-[3-[2-(dimethylamino)-2-oxoethyl]-2-oxo-1,3-diazinan-1-yl]piperidine-1-carboxylate (PubChem CID 67760833) has the molecular formula C21H30N4O4 and a molecular weight of 402.50 g/mol. Its IUPAC name is benzyl 2-[3-[2-(dimethylamino)-2-oxoethyl]-2-oxo-1,3-diazinan-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[3-[2-(dimethylamino)-2-oxoethyl]-2-oxo-1,3-diazinan-1-yl]piperidine-1-carboxylate
PubChem CID67760833
Molecular FormulaC21H30N4O4
Molecular Weight402.50 g/mol
Exact Mass402.23
IUPAC Namebenzyl 2-[3-[2-(dimethylamino)-2-oxoethyl]-2-oxo-1,3-diazinan-1-yl]piperidine-1-carboxylate
SMILESCN(C)C(=O)CN1CCCN(C2CCCCN2C(=O)OCc2ccccc2)C1=O
InChIInChI=1S/C21H30N4O4/c1-22(2)19(26)15-23-12-8-14-24(20(23)27)18-11-6-7-13-25(18)21(28)29-16-17-9-4-3-5-10-17/h3-5,9-10,18H,6-8,11-16H2,1-2H3
InChIKeyTVHGFSBLOZHJDA-UHFFFAOYSA-N
XLogP2.35
TPSA73.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 89477385
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CID 66564799
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CID 14614673
benzyl (2S)-2-cyanopiperidine-1-carboxylate
CID 27281979
benzyl (2S)-2-ethynylpyrrolidine-1-carboxylate
CID 101484973
benzyl 2-[[(2-chloroacetyl)-methylamino]methyl]piperidine-1-carboxylate
CID 66564724
benzyl (1S,5R)-6-[2-(dimethylamino)-2-oxoethyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate
CID 72912701
benzyl 1-[2-(dimethylamino)-2-oxoethyl]pyrrolidine-3-carboxylate
CID 166903939
benzyl (2R)-2-[[(2R)-oxiran-2-yl]methyl]piperidine-1-carboxylate
CID 10956739
benzyl 2-(2-iodoethyl)piperidine-1-carboxylate
CID 138375665
benzyl (2S)-2-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate
CID 86319274
benzyl (2S)-2-[[(2-aminoacetyl)-methylamino]methyl]pyrrolidine-1-carboxylate
CID 66564793

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[3-[2-(dimethylamino)-2-oxoethyl]-2-oxo-1,3-diazinan-1-yl]piperidine-1-carboxylate?
The IUPAC name of benzyl 2-[3-[2-(dimethylamino)-2-oxoethyl]-2-oxo-1,3-diazinan-1-yl]piperidine-1-carboxylate (CID 67760833) is benzyl 2-[3-[2-(dimethylamino)-2-oxoethyl]-2-oxo-1,3-diazinan-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 2-[3-[2-(dimethylamino)-2-oxoethyl]-2-oxo-1,3-diazinan-1-yl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 2-[3-[2-(dimethylamino)-2-oxoethyl]-2-oxo-1,3-diazinan-1-yl]piperidine-1-carboxylate is CN(C)C(=O)CN1CCCN(C2CCCCN2C(=O)OCc2ccccc2)C1=O.
What is the InChIKey of benzyl 2-[3-[2-(dimethylamino)-2-oxoethyl]-2-oxo-1,3-diazinan-1-yl]piperidine-1-carboxylate?
The InChIKey is TVHGFSBLOZHJDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O4/c1-22(2)19(26)15-23-12-8-14-24(20(23)27)18-11-6-7-13-25(18)21(28)29-16-17-9-4-3-5-10-17/h3-5,9-10,18H,6-8,11-16H2,1-2H3.
What are the key properties of benzyl 2-[3-[2-(dimethylamino)-2-oxoethyl]-2-oxo-1,3-diazinan-1-yl]piperidine-1-carboxylate?
benzyl 2-[3-[2-(dimethylamino)-2-oxoethyl]-2-oxo-1,3-diazinan-1-yl]piperidine-1-carboxylate has a molecular weight of 402.50 g/mol, XLogP of 2.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[3-[2-(dimethylamino)-2-oxoethyl]-2-oxo-1,3-diazinan-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 67760833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).