1-[2-hydroxy-1-(4-methoxyphenyl)ethyl]-1-methyl-3-[2-(4-methylpiperazin-1-yl)phenyl]urea

C22H30N4O3 — CID 71876255

IUPAC1-[2-hydroxy-1-(4-methoxyphenyl)ethyl]-1-methyl-3-[2-(4-methylpiperazin-1-yl)phenyl]urea
SMILESCOc1ccc(C(CO)N(C)C(=O)Nc2ccccc2N2CCN(C)CC2)cc1
InChIInChI=1S/C22H30N4O3/c1-24-12-14-26(15-13-24)20-7-5-4-6-19(20)23-22(28)25(2)21(16-27)17-8-10-18(29-3)11-9-17/h4-11,21,27H,12-16H2,1-3H3,(H,23,28)
InChIKeyCWEWMLWVUOLMPT-UHFFFAOYSA-N
MW398.51 g/mol
LogP2.64
Rot. Bonds6

About 1-[2-hydroxy-1-(4-methoxyphenyl)ethyl]-1-methyl-3-[2-(4-methylpiperazin-1-yl)phenyl]urea

1-[2-hydroxy-1-(4-methoxyphenyl)ethyl]-1-methyl-3-[2-(4-methylpiperazin-1-yl)phenyl]urea (PubChem CID 71876255) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is 1-[2-hydroxy-1-(4-methoxyphenyl)ethyl]-1-methyl-3-[2-(4-methylpiperazin-1-yl)phenyl]urea.

Molecular Properties

Compound Name1-[2-hydroxy-1-(4-methoxyphenyl)ethyl]-1-methyl-3-[2-(4-methylpiperazin-1-yl)phenyl]urea
PubChem CID71876255
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC Name1-[2-hydroxy-1-(4-methoxyphenyl)ethyl]-1-methyl-3-[2-(4-methylpiperazin-1-yl)phenyl]urea
SMILESCOc1ccc(C(CO)N(C)C(=O)Nc2ccccc2N2CCN(C)CC2)cc1
InChIInChI=1S/C22H30N4O3/c1-24-12-14-26(15-13-24)20-7-5-4-6-19(20)23-22(28)25(2)21(16-27)17-8-10-18(29-3)11-9-17/h4-11,21,27H,12-16H2,1-3H3,(H,23,28)
InChIKeyCWEWMLWVUOLMPT-UHFFFAOYSA-N
XLogP2.64
TPSA68.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[2-hydroxy-1-(4-methoxyphenyl)ethyl]-1-methyl-3-[2-(4-methylpiperazin-1-yl)phenyl]urea with MolForge

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Related Compounds

2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-[2-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 4680043
1-[2-(4-methoxyphenoxy)ethyl]-1-methyl-3-(2-piperidin-1-ylphenyl)urea
CID 52592988
3-benzyl-1-[2-hydroxy-1-(4-methoxyphenyl)ethyl]-1-methylurea
CID 111122932
3-(3,5-difluorophenyl)-1-[(1S)-2-hydroxy-1-(4-methoxyphenyl)ethyl]-1-methylurea
CID 96542792
N-[2-(4-methylpiperazin-1-yl)phenyl]-2-(4-phenoxyphenoxy)acetamide
CID 43039942
2-(4-methoxyphenyl)-3-methyl-N-(2-morpholin-4-ylphenyl)butanamide
CID 110316961
3-acetamido-3-(4-methoxyphenyl)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]propanamide
CID 56518375
3-(3-chloro-4-methylphenyl)-1-[2-hydroxy-1-(4-methoxyphenyl)ethyl]-1-methylurea
CID 111122927
1-[(R)-cyclopropyl-(4-methoxyphenyl)methyl]-3-(2-pyrrolidin-1-ylphenyl)urea
CID 51945239
2-methoxy-N-[2-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 935026
2-(4-methylphenoxy)-N-[2-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 3160208
3,5-dimethoxy-N-[[2-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 3547605

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-1-(4-methoxyphenyl)ethyl]-1-methyl-3-[2-(4-methylpiperazin-1-yl)phenyl]urea?
The IUPAC name of 1-[2-hydroxy-1-(4-methoxyphenyl)ethyl]-1-methyl-3-[2-(4-methylpiperazin-1-yl)phenyl]urea (CID 71876255) is 1-[2-hydroxy-1-(4-methoxyphenyl)ethyl]-1-methyl-3-[2-(4-methylpiperazin-1-yl)phenyl]urea.
What is the SMILES notation for 1-[2-hydroxy-1-(4-methoxyphenyl)ethyl]-1-methyl-3-[2-(4-methylpiperazin-1-yl)phenyl]urea?
The canonical SMILES for 1-[2-hydroxy-1-(4-methoxyphenyl)ethyl]-1-methyl-3-[2-(4-methylpiperazin-1-yl)phenyl]urea is COc1ccc(C(CO)N(C)C(=O)Nc2ccccc2N2CCN(C)CC2)cc1.
What is the InChIKey of 1-[2-hydroxy-1-(4-methoxyphenyl)ethyl]-1-methyl-3-[2-(4-methylpiperazin-1-yl)phenyl]urea?
The InChIKey is CWEWMLWVUOLMPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-24-12-14-26(15-13-24)20-7-5-4-6-19(20)23-22(28)25(2)21(16-27)17-8-10-18(29-3)11-9-17/h4-11,21,27H,12-16H2,1-3H3,(H,23,28).
What are the key properties of 1-[2-hydroxy-1-(4-methoxyphenyl)ethyl]-1-methyl-3-[2-(4-methylpiperazin-1-yl)phenyl]urea?
1-[2-hydroxy-1-(4-methoxyphenyl)ethyl]-1-methyl-3-[2-(4-methylpiperazin-1-yl)phenyl]urea has a molecular weight of 398.51 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-1-(4-methoxyphenyl)ethyl]-1-methyl-3-[2-(4-methylpiperazin-1-yl)phenyl]urea is sourced from PubChem (CID 71876255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).