1-(3-methoxyphenyl)-3-[3-[2-(4-methylpiperazin-1-yl)acetyl]phenyl]urea

C21H26N4O3 — CID 170861674

IUPAC1-(3-methoxyphenyl)-3-[3-[2-(4-methylpiperazin-1-yl)acetyl]phenyl]urea
SMILESCOc1cccc(NC(=O)Nc2cccc(C(=O)CN3CCN(C)CC3)c2)c1
InChIInChI=1S/C21H26N4O3/c1-24-9-11-25(12-10-24)15-20(26)16-5-3-6-17(13-16)22-21(27)23-18-7-4-8-19(14-18)28-2/h3-8,13-14H,9-12,15H2,1-2H3,(H2,22,23,27)
InChIKeyAPSZZPIICFWHNX-UHFFFAOYSA-N
MW382.46 g/mol
LogP2.77
Rot. Bonds6

About 1-(3-methoxyphenyl)-3-[3-[2-(4-methylpiperazin-1-yl)acetyl]phenyl]urea

1-(3-methoxyphenyl)-3-[3-[2-(4-methylpiperazin-1-yl)acetyl]phenyl]urea (PubChem CID 170861674) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-3-[3-[2-(4-methylpiperazin-1-yl)acetyl]phenyl]urea.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-3-[3-[2-(4-methylpiperazin-1-yl)acetyl]phenyl]urea
PubChem CID170861674
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Name1-(3-methoxyphenyl)-3-[3-[2-(4-methylpiperazin-1-yl)acetyl]phenyl]urea
SMILESCOc1cccc(NC(=O)Nc2cccc(C(=O)CN3CCN(C)CC3)c2)c1
InChIInChI=1S/C21H26N4O3/c1-24-9-11-25(12-10-24)15-20(26)16-5-3-6-17(13-16)22-21(27)23-18-7-4-8-19(14-18)28-2/h3-8,13-14H,9-12,15H2,1-2H3,(H2,22,23,27)
InChIKeyAPSZZPIICFWHNX-UHFFFAOYSA-N
XLogP2.77
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-methoxyphenyl)-2-(4-methylpiperazin-1-yl)acetamide;hydrochloride
CID 2958479
2-(2-methylphenoxy)-N-[3-[2-(4-methylpiperazin-1-yl)acetyl]phenyl]acetamide
CID 170861936
2-(4-ethylpiperazin-1-yl)-1-(3-methoxyphenyl)ethanone
CID 43219308
1-[3-(4-methoxyphenyl)phenyl]-2-(4-methylpiperazin-1-yl)ethanone
CID 170862095
1-(3-methoxyphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 48740743
4-[2-(3-methoxyphenyl)-2-oxoethyl]piperazine-1-carbaldehyde
CID 82121920
3-[2-(4-methylpiperazin-1-yl)acetyl]benzoic acid
CID 170861612
4-decoxy-N-[3-[2-(4-methylpiperazin-1-yl)acetyl]phenyl]benzamide
CID 170861981
5-ethyl-N-[3-[2-(4-methylpiperazin-1-yl)acetyl]phenyl]thiophene-3-carboxamide
CID 170862060
2-[4-(4-fluorophenyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethanone
CID 5090901
2-(azocan-1-yl)-N-(3-methoxyphenyl)acetamide
CID 8583685
N-(4-fluorophenyl)-2-[4-[2-(3-methoxyanilino)-2-oxoethyl]piperazin-1-yl]acetamide
CID 7336695

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-3-[3-[2-(4-methylpiperazin-1-yl)acetyl]phenyl]urea?
The IUPAC name of 1-(3-methoxyphenyl)-3-[3-[2-(4-methylpiperazin-1-yl)acetyl]phenyl]urea (CID 170861674) is 1-(3-methoxyphenyl)-3-[3-[2-(4-methylpiperazin-1-yl)acetyl]phenyl]urea.
What is the SMILES notation for 1-(3-methoxyphenyl)-3-[3-[2-(4-methylpiperazin-1-yl)acetyl]phenyl]urea?
The canonical SMILES for 1-(3-methoxyphenyl)-3-[3-[2-(4-methylpiperazin-1-yl)acetyl]phenyl]urea is COc1cccc(NC(=O)Nc2cccc(C(=O)CN3CCN(C)CC3)c2)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-3-[3-[2-(4-methylpiperazin-1-yl)acetyl]phenyl]urea?
The InChIKey is APSZZPIICFWHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-24-9-11-25(12-10-24)15-20(26)16-5-3-6-17(13-16)22-21(27)23-18-7-4-8-19(14-18)28-2/h3-8,13-14H,9-12,15H2,1-2H3,(H2,22,23,27).
What are the key properties of 1-(3-methoxyphenyl)-3-[3-[2-(4-methylpiperazin-1-yl)acetyl]phenyl]urea?
1-(3-methoxyphenyl)-3-[3-[2-(4-methylpiperazin-1-yl)acetyl]phenyl]urea has a molecular weight of 382.46 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-3-[3-[2-(4-methylpiperazin-1-yl)acetyl]phenyl]urea is sourced from PubChem (CID 170861674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).