1-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea

C22H30N4O2 — CID 51945508

IUPAC1-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
SMILESC[C@@H](CCc1ccc(O)cc1)NC(=O)Nc1ccc(N2CCN(C)CC2)cc1
InChIInChI=1S/C22H30N4O2/c1-17(3-4-18-5-11-21(27)12-6-18)23-22(28)24-19-7-9-20(10-8-19)26-15-13-25(2)14-16-26/h5-12,17,27H,3-4,13-16H2,1-2H3,(H2,23,24,28)/t17-/m0/s1
InChIKeyZQABDLPSMIURHL-KRWDZBQOSA-N
MW382.51 g/mol
LogP3.29
Rot. Bonds6

About 1-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea

1-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea (PubChem CID 51945508) has the molecular formula C22H30N4O2 and a molecular weight of 382.51 g/mol. Its IUPAC name is 1-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea.

Molecular Properties

Compound Name1-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
PubChem CID51945508
Molecular FormulaC22H30N4O2
Molecular Weight382.51 g/mol
Exact Mass382.24
IUPAC Name1-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
SMILESC[C@@H](CCc1ccc(O)cc1)NC(=O)Nc1ccc(N2CCN(C)CC2)cc1
InChIInChI=1S/C22H30N4O2/c1-17(3-4-18-5-11-21(27)12-6-18)23-22(28)24-19-7-9-20(10-8-19)26-15-13-25(2)14-16-26/h5-12,17,27H,3-4,13-16H2,1-2H3,(H2,23,24,28)/t17-/m0/s1
InChIKeyZQABDLPSMIURHL-KRWDZBQOSA-N
XLogP3.29
TPSA67.84 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 1-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-[4-(4-hydroxyphenyl)butan-2-ylcarbamoylamino]phenyl]-3-methylbutanamide
CID 55698400
N-[4-(4-hydroxyphenyl)butan-2-yl]-4-(4-methoxyphenyl)piperazine-1-carboxamide
CID 55589558
1-[4-(4-methylpiperazin-1-yl)butan-2-yl]-3-[4-(2-thiomorpholin-4-ylethyl)phenyl]urea
CID 86796852
1-[(2R)-4-(4-methylpiperazin-1-yl)butan-2-yl]-3-[4-(2-thiomorpholin-4-ylethyl)phenyl]urea
CID 99785617
1-[2-(4-fluorophenyl)ethyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 108902143
methyl 3-methyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoylamino]butanoate
CID 4900081
1-[4-(4-methylpiperazin-1-yl)phenyl]-3-(2-phenylethyl)urea
CID 108888081
4-[(3S)-3-[(4-methylpiperazin-1-yl)amino]butyl]phenol
CID 7445985
1-amino-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 2768327
1-[(4-methylphenyl)methyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 108899107
2-(3-methylbutylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 109005861
1-[4-(4-methylpiperazin-1-yl)phenyl]-3-[(4-propylphenoxy)methyl]urea
CID 108879544

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea?
The IUPAC name of 1-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea (CID 51945508) is 1-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea.
What is the SMILES notation for 1-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea?
The canonical SMILES for 1-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea is C[C@@H](CCc1ccc(O)cc1)NC(=O)Nc1ccc(N2CCN(C)CC2)cc1.
What is the InChIKey of 1-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea?
The InChIKey is ZQABDLPSMIURHL-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H30N4O2/c1-17(3-4-18-5-11-21(27)12-6-18)23-22(28)24-19-7-9-20(10-8-19)26-15-13-25(2)14-16-26/h5-12,17,27H,3-4,13-16H2,1-2H3,(H2,23,24,28)/t17-/m0/s1.
What are the key properties of 1-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea?
1-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea has a molecular weight of 382.51 g/mol, XLogP of 3.29, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea is sourced from PubChem (CID 51945508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).