1-methyl-1-[2-(2-oxopiperidin-1-yl)ethyl]-3-[3-[(E)-2-pyridin-2-ylethenyl]phenyl]urea;hydrochloride

C22H27ClN4O2 — CID 154901074

IUPAC1-methyl-1-[2-(2-oxopiperidin-1-yl)ethyl]-3-[3-[(E)-2-pyridin-2-ylethenyl]phenyl]urea;hydrochloride
SMILESCN(CCN1CCCCC1=O)C(=O)Nc1cccc(/C=C/c2ccccn2)c1.Cl
InChIInChI=1S/C22H26N4O2.ClH/c1-25(15-16-26-14-5-3-10-21(26)27)22(28)24-20-9-6-7-18(17-20)11-12-19-8-2-4-13-23-19;/h2,4,6-9,11-13,17H,3,5,10,14-16H2,1H3,(H,24,28);1H/b12-11+;
InChIKeyIMGYTWBNVGIBKQ-CALJPSDSSA-N
MW414.94 g/mol
LogP4.15
Rot. Bonds6

About 1-methyl-1-[2-(2-oxopiperidin-1-yl)ethyl]-3-[3-[(E)-2-pyridin-2-ylethenyl]phenyl]urea;hydrochloride

1-methyl-1-[2-(2-oxopiperidin-1-yl)ethyl]-3-[3-[(E)-2-pyridin-2-ylethenyl]phenyl]urea;hydrochloride (PubChem CID 154901074) has the molecular formula C22H27ClN4O2 and a molecular weight of 414.94 g/mol. Its IUPAC name is 1-methyl-1-[2-(2-oxopiperidin-1-yl)ethyl]-3-[3-[(E)-2-pyridin-2-ylethenyl]phenyl]urea;hydrochloride.

Molecular Properties

Compound Name1-methyl-1-[2-(2-oxopiperidin-1-yl)ethyl]-3-[3-[(E)-2-pyridin-2-ylethenyl]phenyl]urea;hydrochloride
PubChem CID154901074
Molecular FormulaC22H27ClN4O2
Molecular Weight414.94 g/mol
Exact Mass414.18
IUPAC Name1-methyl-1-[2-(2-oxopiperidin-1-yl)ethyl]-3-[3-[(E)-2-pyridin-2-ylethenyl]phenyl]urea;hydrochloride
SMILESCN(CCN1CCCCC1=O)C(=O)Nc1cccc(/C=C/c2ccccn2)c1.Cl
InChIInChI=1S/C22H26N4O2.ClH/c1-25(15-16-26-14-5-3-10-21(26)27)22(28)24-20-9-6-7-18(17-20)11-12-19-8-2-4-13-23-19;/h2,4,6-9,11-13,17H,3,5,10,14-16H2,1H3,(H,24,28);1H/b12-11+;
InChIKeyIMGYTWBNVGIBKQ-CALJPSDSSA-N
XLogP4.15
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.94
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[2-(2-oxopiperidin-1-yl)ethyl]-3-[3-[(E)-2-pyridin-2-ylethenyl]phenyl]urea;hydrochloride?
The IUPAC name of 1-methyl-1-[2-(2-oxopiperidin-1-yl)ethyl]-3-[3-[(E)-2-pyridin-2-ylethenyl]phenyl]urea;hydrochloride (CID 154901074) is 1-methyl-1-[2-(2-oxopiperidin-1-yl)ethyl]-3-[3-[(E)-2-pyridin-2-ylethenyl]phenyl]urea;hydrochloride.
What is the SMILES notation for 1-methyl-1-[2-(2-oxopiperidin-1-yl)ethyl]-3-[3-[(E)-2-pyridin-2-ylethenyl]phenyl]urea;hydrochloride?
The canonical SMILES for 1-methyl-1-[2-(2-oxopiperidin-1-yl)ethyl]-3-[3-[(E)-2-pyridin-2-ylethenyl]phenyl]urea;hydrochloride is CN(CCN1CCCCC1=O)C(=O)Nc1cccc(/C=C/c2ccccn2)c1.Cl.
What is the InChIKey of 1-methyl-1-[2-(2-oxopiperidin-1-yl)ethyl]-3-[3-[(E)-2-pyridin-2-ylethenyl]phenyl]urea;hydrochloride?
The InChIKey is IMGYTWBNVGIBKQ-CALJPSDSSA-N. The full InChI is InChI=1S/C22H26N4O2.ClH/c1-25(15-16-26-14-5-3-10-21(26)27)22(28)24-20-9-6-7-18(17-20)11-12-19-8-2-4-13-23-19;/h2,4,6-9,11-13,17H,3,5,10,14-16H2,1H3,(H,24,28);1H/b12-11+;.
What are the key properties of 1-methyl-1-[2-(2-oxopiperidin-1-yl)ethyl]-3-[3-[(E)-2-pyridin-2-ylethenyl]phenyl]urea;hydrochloride?
1-methyl-1-[2-(2-oxopiperidin-1-yl)ethyl]-3-[3-[(E)-2-pyridin-2-ylethenyl]phenyl]urea;hydrochloride has a molecular weight of 414.94 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[2-(2-oxopiperidin-1-yl)ethyl]-3-[3-[(E)-2-pyridin-2-ylethenyl]phenyl]urea;hydrochloride is sourced from PubChem (CID 154901074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).