benzyl 4-[[[2-(dimethylcarbamoyl)-4-pyridinyl]amino]methyl]piperidine-1-carboxylate

C22H28N4O3 — CID 23577285

IUPACbenzyl 4-[[[2-(dimethylcarbamoyl)-4-pyridinyl]amino]methyl]piperidine-1-carboxylate
SMILESCN(C)C(=O)c1cc(NCC2CCN(C(=O)OCc3ccccc3)CC2)ccn1
InChIInChI=1S/C22H28N4O3/c1-25(2)21(27)20-14-19(8-11-23-20)24-15-17-9-12-26(13-10-17)22(28)29-16-18-6-4-3-5-7-18/h3-8,11,14,17H,9-10,12-13,15-16H2,1-2H3,(H,23,24)
InChIKeyTWCQMIJBMOOKRY-UHFFFAOYSA-N
MW396.49 g/mol
LogP3.24
Rot. Bonds6

About benzyl 4-[[[2-(dimethylcarbamoyl)-4-pyridinyl]amino]methyl]piperidine-1-carboxylate

benzyl 4-[[[2-(dimethylcarbamoyl)-4-pyridinyl]amino]methyl]piperidine-1-carboxylate (PubChem CID 23577285) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is benzyl 4-[[[2-(dimethylcarbamoyl)-4-pyridinyl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[[[2-(dimethylcarbamoyl)-4-pyridinyl]amino]methyl]piperidine-1-carboxylate
PubChem CID23577285
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Namebenzyl 4-[[[2-(dimethylcarbamoyl)-4-pyridinyl]amino]methyl]piperidine-1-carboxylate
SMILESCN(C)C(=O)c1cc(NCC2CCN(C(=O)OCc3ccccc3)CC2)ccn1
InChIInChI=1S/C22H28N4O3/c1-25(2)21(27)20-14-19(8-11-23-20)24-15-17-9-12-26(13-10-17)22(28)29-16-18-6-4-3-5-7-18/h3-8,11,14,17H,9-10,12-13,15-16H2,1-2H3,(H,23,24)
InChIKeyTWCQMIJBMOOKRY-UHFFFAOYSA-N
XLogP3.24
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[[2-(dimethylcarbamoyl)-4-pyridinyl]amino]methyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[[[2-(dimethylcarbamoyl)-4-pyridinyl]amino]methyl]piperidine-1-carboxylate (CID 23577285) is benzyl 4-[[[2-(dimethylcarbamoyl)-4-pyridinyl]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[[[2-(dimethylcarbamoyl)-4-pyridinyl]amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[[[2-(dimethylcarbamoyl)-4-pyridinyl]amino]methyl]piperidine-1-carboxylate is CN(C)C(=O)c1cc(NCC2CCN(C(=O)OCc3ccccc3)CC2)ccn1.
What is the InChIKey of benzyl 4-[[[2-(dimethylcarbamoyl)-4-pyridinyl]amino]methyl]piperidine-1-carboxylate?
The InChIKey is TWCQMIJBMOOKRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-25(2)21(27)20-14-19(8-11-23-20)24-15-17-9-12-26(13-10-17)22(28)29-16-18-6-4-3-5-7-18/h3-8,11,14,17H,9-10,12-13,15-16H2,1-2H3,(H,23,24).
What are the key properties of benzyl 4-[[[2-(dimethylcarbamoyl)-4-pyridinyl]amino]methyl]piperidine-1-carboxylate?
benzyl 4-[[[2-(dimethylcarbamoyl)-4-pyridinyl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 396.49 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[[2-(dimethylcarbamoyl)-4-pyridinyl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 23577285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).