1-[5-methyl-2-[3-(1-methylpiperidin-3-yl)propoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea

C22H31N5O2 — CID 142167522

IUPAC1-[5-methyl-2-[3-(1-methylpiperidin-3-yl)propoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea
SMILESCc1ccc(OCCCC2CCCN(C)C2)c(NC(=O)Nc2cnc(C)cn2)c1
InChIInChI=1S/C22H31N5O2/c1-16-8-9-20(29-11-5-7-18-6-4-10-27(3)15-18)19(12-16)25-22(28)26-21-14-23-17(2)13-24-21/h8-9,12-14,18H,4-7,10-11,15H2,1-3H3,(H2,24,25,26,28)
InChIKeyGOLVTFWPIWZYBK-UHFFFAOYSA-N
MW397.52 g/mol
LogP4.24
Rot. Bonds7

About 1-[5-methyl-2-[3-(1-methylpiperidin-3-yl)propoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea

1-[5-methyl-2-[3-(1-methylpiperidin-3-yl)propoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea (PubChem CID 142167522) has the molecular formula C22H31N5O2 and a molecular weight of 397.52 g/mol. Its IUPAC name is 1-[5-methyl-2-[3-(1-methylpiperidin-3-yl)propoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea.

Molecular Properties

Compound Name1-[5-methyl-2-[3-(1-methylpiperidin-3-yl)propoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea
PubChem CID142167522
Molecular FormulaC22H31N5O2
Molecular Weight397.52 g/mol
Exact Mass397.25
IUPAC Name1-[5-methyl-2-[3-(1-methylpiperidin-3-yl)propoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea
SMILESCc1ccc(OCCCC2CCCN(C)C2)c(NC(=O)Nc2cnc(C)cn2)c1
InChIInChI=1S/C22H31N5O2/c1-16-8-9-20(29-11-5-7-18-6-4-10-27(3)15-18)19(12-16)25-22(28)26-21-14-23-17(2)13-24-21/h8-9,12-14,18H,4-7,10-11,15H2,1-3H3,(H2,24,25,26,28)
InChIKeyGOLVTFWPIWZYBK-UHFFFAOYSA-N
XLogP4.24
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[5-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea
CID 21034120
1-[5-methyl-2-[(1-methylpiperidin-2-yl)methoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea;bis(1-[5-methyl-2-[(1-methylpiperidin-3-yl)methoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea);1-[5-methyl-2-[(1-methylpiperidin-4-yl)methoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea
CID 162035142
1-[5-methyl-2-[(1-methylpiperidin-3-yl)methoxy]phenyl]-3-[5-(trifluoromethyl)pyrazin-2-yl]urea
CID 11654744
1-[2-[(1-methylpiperidin-3-yl)methoxy]-5-(trifluoromethyl)phenyl]-3-(5-methylpyrazin-2-yl)urea
CID 11625981
1-[5-methyl-2-[(1-methylpiperazin-2-yl)methoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea
CID 11956016
1-[5-chloro-2-[3-(dimethylamino)propoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea
CID 18449131
3-[4-chloro-2-[(5-methylpyrazin-2-yl)carbamoylamino]phenoxy]propylcarbamic acid
CID 18449142
1-[5-methyl-2-(2-morpholin-4-ylethoxy)phenyl]-3-pyrazin-2-ylurea
CID 22046416
1-[5-chloro-2-[(1-methylpiperazin-2-yl)methoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea
CID 11956017
N-[(3R)-1-(cyclohexylmethyl)pyrrolidin-3-yl]-3-methoxy-4-[(5-methylpyrazin-2-yl)carbamoylamino]benzamide
CID 21034103
N-(2,4-dimethylphenyl)-2-(1-methylpiperidin-3-yl)acetamide
CID 110857208
1-(1,5-dimethyl-2-oxo-3-pyridinyl)-3-(5-methylpyrazin-2-yl)urea
CID 24966363

Frequently Asked Questions

What is the IUPAC name of 1-[5-methyl-2-[3-(1-methylpiperidin-3-yl)propoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea?
The IUPAC name of 1-[5-methyl-2-[3-(1-methylpiperidin-3-yl)propoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea (CID 142167522) is 1-[5-methyl-2-[3-(1-methylpiperidin-3-yl)propoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea.
What is the SMILES notation for 1-[5-methyl-2-[3-(1-methylpiperidin-3-yl)propoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea?
The canonical SMILES for 1-[5-methyl-2-[3-(1-methylpiperidin-3-yl)propoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea is Cc1ccc(OCCCC2CCCN(C)C2)c(NC(=O)Nc2cnc(C)cn2)c1.
What is the InChIKey of 1-[5-methyl-2-[3-(1-methylpiperidin-3-yl)propoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea?
The InChIKey is GOLVTFWPIWZYBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O2/c1-16-8-9-20(29-11-5-7-18-6-4-10-27(3)15-18)19(12-16)25-22(28)26-21-14-23-17(2)13-24-21/h8-9,12-14,18H,4-7,10-11,15H2,1-3H3,(H2,24,25,26,28).
What are the key properties of 1-[5-methyl-2-[3-(1-methylpiperidin-3-yl)propoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea?
1-[5-methyl-2-[3-(1-methylpiperidin-3-yl)propoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea has a molecular weight of 397.52 g/mol, XLogP of 4.24, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-methyl-2-[3-(1-methylpiperidin-3-yl)propoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea is sourced from PubChem (CID 142167522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).