3-[(1,4-dimethylpiperazin-2-yl)methyl]-1-(2-phenylethyl)-1-(pyridin-3-ylmethyl)urea

C22H31N5O — CID 131917921

IUPAC3-[(1,4-dimethylpiperazin-2-yl)methyl]-1-(2-phenylethyl)-1-(pyridin-3-ylmethyl)urea
SMILESCN1CCN(C)C(CNC(=O)N(CCc2ccccc2)Cc2cccnc2)C1
InChIInChI=1S/C22H31N5O/c1-25-13-14-26(2)21(18-25)16-24-22(28)27(17-20-9-6-11-23-15-20)12-10-19-7-4-3-5-8-19/h3-9,11,15,21H,10,12-14,16-18H2,1-2H3,(H,24,28)
InChIKeyKPGZTZCUDAAEKB-UHFFFAOYSA-N
MW381.52 g/mol
LogP2.08
Rot. Bonds7

About 3-[(1,4-dimethylpiperazin-2-yl)methyl]-1-(2-phenylethyl)-1-(pyridin-3-ylmethyl)urea

3-[(1,4-dimethylpiperazin-2-yl)methyl]-1-(2-phenylethyl)-1-(pyridin-3-ylmethyl)urea (PubChem CID 131917921) has the molecular formula C22H31N5O and a molecular weight of 381.52 g/mol. Its IUPAC name is 3-[(1,4-dimethylpiperazin-2-yl)methyl]-1-(2-phenylethyl)-1-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name3-[(1,4-dimethylpiperazin-2-yl)methyl]-1-(2-phenylethyl)-1-(pyridin-3-ylmethyl)urea
PubChem CID131917921
Molecular FormulaC22H31N5O
Molecular Weight381.52 g/mol
Exact Mass381.25
IUPAC Name3-[(1,4-dimethylpiperazin-2-yl)methyl]-1-(2-phenylethyl)-1-(pyridin-3-ylmethyl)urea
SMILESCN1CCN(C)C(CNC(=O)N(CCc2ccccc2)Cc2cccnc2)C1
InChIInChI=1S/C22H31N5O/c1-25-13-14-26(2)21(18-25)16-24-22(28)27(17-20-9-6-11-23-15-20)12-10-19-7-4-3-5-8-19/h3-9,11,15,21H,10,12-14,16-18H2,1-2H3,(H,24,28)
InChIKeyKPGZTZCUDAAEKB-UHFFFAOYSA-N
XLogP2.08
TPSA51.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(1-ethylpiperidin-3-yl)methyl]-1-(2-phenylethyl)-1-(pyridin-3-ylmethyl)urea
CID 121499552
3-[1-(1-methylpiperidin-4-yl)ethyl]-1-(2-phenylethyl)-1-(pyridin-3-ylmethyl)urea
CID 122572025
3-[(3R)-1-ethylpyrrolidin-3-yl]-1-(2-phenylethyl)-1-(pyridin-3-ylmethyl)urea
CID 126422640
1-(2-phenylethyl)-1-(pyridin-3-ylmethyl)-3-[2-(trifluoromethyl)phenyl]urea
CID 60554553
1-[(4-hydroxyphenyl)methyl]-3-[[(3R)-1-propan-2-ylpyrrolidin-3-yl]methyl]-1-(pyridin-3-ylmethyl)urea
CID 126431701
2-amino-N-[(1,4-dimethylpiperazin-2-yl)methyl]-3-phenylpropanamide;trihydrochloride
CID 119903237
1-(1,4-dimethylpiperazin-2-yl)-4-phenylbutan-2-one
CID 115414666
potassium N-(2-phenylethyl)-N-(pyridin-3-ylmethyl)carbamodithioate
CID 102336342
1-(1-methylpiperidin-4-yl)-3-[[(3R)-1-methylpyrrolidin-3-yl]methyl]-1-(2-phenylethyl)urea
CID 126444584
2-cyclopentyloxy-N-(2-phenylethyl)-N-(pyridin-3-ylmethyl)acetamide
CID 60558468
N-[(1,4-dimethylpiperazin-2-yl)methyl]-4-methyl-2-oxo-6-(2-phenylethyl)pyran-3-carboxamide
CID 170505989
3-(3-methoxyphenyl)-N-(2-phenylethyl)-N-(pyridin-3-ylmethyl)propanamide
CID 60558316

Frequently Asked Questions

What is the IUPAC name of 3-[(1,4-dimethylpiperazin-2-yl)methyl]-1-(2-phenylethyl)-1-(pyridin-3-ylmethyl)urea?
The IUPAC name of 3-[(1,4-dimethylpiperazin-2-yl)methyl]-1-(2-phenylethyl)-1-(pyridin-3-ylmethyl)urea (CID 131917921) is 3-[(1,4-dimethylpiperazin-2-yl)methyl]-1-(2-phenylethyl)-1-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 3-[(1,4-dimethylpiperazin-2-yl)methyl]-1-(2-phenylethyl)-1-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 3-[(1,4-dimethylpiperazin-2-yl)methyl]-1-(2-phenylethyl)-1-(pyridin-3-ylmethyl)urea is CN1CCN(C)C(CNC(=O)N(CCc2ccccc2)Cc2cccnc2)C1.
What is the InChIKey of 3-[(1,4-dimethylpiperazin-2-yl)methyl]-1-(2-phenylethyl)-1-(pyridin-3-ylmethyl)urea?
The InChIKey is KPGZTZCUDAAEKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O/c1-25-13-14-26(2)21(18-25)16-24-22(28)27(17-20-9-6-11-23-15-20)12-10-19-7-4-3-5-8-19/h3-9,11,15,21H,10,12-14,16-18H2,1-2H3,(H,24,28).
What are the key properties of 3-[(1,4-dimethylpiperazin-2-yl)methyl]-1-(2-phenylethyl)-1-(pyridin-3-ylmethyl)urea?
3-[(1,4-dimethylpiperazin-2-yl)methyl]-1-(2-phenylethyl)-1-(pyridin-3-ylmethyl)urea has a molecular weight of 381.52 g/mol, XLogP of 2.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,4-dimethylpiperazin-2-yl)methyl]-1-(2-phenylethyl)-1-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 131917921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).