1-[4-(4-methylpiperazin-1-yl)phenyl]-3-[(4-propylphenoxy)methyl]urea

C22H30N4O2 — CID 108879544

IUPAC1-[4-(4-methylpiperazin-1-yl)phenyl]-3-[(4-propylphenoxy)methyl]urea
SMILESCCCc1ccc(OCNC(=O)Nc2ccc(N3CCN(C)CC3)cc2)cc1
InChIInChI=1S/C22H30N4O2/c1-3-4-18-5-11-21(12-6-18)28-17-23-22(27)24-19-7-9-20(10-8-19)26-15-13-25(2)14-16-26/h5-12H,3-4,13-17H2,1-2H3,(H2,23,24,27)
InChIKeyPPVXTORQDGGWAA-UHFFFAOYSA-N
MW382.51 g/mol
LogP3.55
Rot. Bonds7

About 1-[4-(4-methylpiperazin-1-yl)phenyl]-3-[(4-propylphenoxy)methyl]urea

1-[4-(4-methylpiperazin-1-yl)phenyl]-3-[(4-propylphenoxy)methyl]urea (PubChem CID 108879544) has the molecular formula C22H30N4O2 and a molecular weight of 382.51 g/mol. Its IUPAC name is 1-[4-(4-methylpiperazin-1-yl)phenyl]-3-[(4-propylphenoxy)methyl]urea.

Molecular Properties

Compound Name1-[4-(4-methylpiperazin-1-yl)phenyl]-3-[(4-propylphenoxy)methyl]urea
PubChem CID108879544
Molecular FormulaC22H30N4O2
Molecular Weight382.51 g/mol
Exact Mass382.24
IUPAC Name1-[4-(4-methylpiperazin-1-yl)phenyl]-3-[(4-propylphenoxy)methyl]urea
SMILESCCCc1ccc(OCNC(=O)Nc2ccc(N3CCN(C)CC3)cc2)cc1
InChIInChI=1S/C22H30N4O2/c1-3-4-18-5-11-21(12-6-18)28-17-23-22(27)24-19-7-9-20(10-8-19)26-15-13-25(2)14-16-26/h5-12H,3-4,13-17H2,1-2H3,(H2,23,24,27)
InChIKeyPPVXTORQDGGWAA-UHFFFAOYSA-N
XLogP3.55
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(4-methylpiperazin-1-yl)phenyl]-3-(phenoxymethyl)urea
CID 108888941
1-(4-cyanophenyl)-3-[(4-propylphenoxy)methyl]urea
CID 108879472
1-[2-(4-fluorophenyl)ethyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 108902143
1-(3,4-dimethylphenyl)-3-[(4-propylphenoxy)methyl]urea
CID 108879503
1-[4-(4-methylpiperazin-1-yl)phenyl]-3-(2-phenylethyl)urea
CID 108888081
N-(4-morpholin-4-ylphenyl)-2-(4-propylphenoxy)acetamide
CID 987715
1-[(4-methylphenyl)methyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 108899107
1-(3-methylphenyl)-3-[(4-propylphenoxy)methyl]urea
CID 108879448
1-[4-(4-methylpiperazin-1-yl)phenyl]-3-(3-oxobutyl)urea
CID 108895148
1-[2-(3,5-dimethylphenoxy)ethyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 112974032
1-[4-(4-methylpiperazin-1-yl)phenyl]-3-(pyridin-4-ylmethyl)urea
CID 110706378
1-amino-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 2768327

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methylpiperazin-1-yl)phenyl]-3-[(4-propylphenoxy)methyl]urea?
The IUPAC name of 1-[4-(4-methylpiperazin-1-yl)phenyl]-3-[(4-propylphenoxy)methyl]urea (CID 108879544) is 1-[4-(4-methylpiperazin-1-yl)phenyl]-3-[(4-propylphenoxy)methyl]urea.
What is the SMILES notation for 1-[4-(4-methylpiperazin-1-yl)phenyl]-3-[(4-propylphenoxy)methyl]urea?
The canonical SMILES for 1-[4-(4-methylpiperazin-1-yl)phenyl]-3-[(4-propylphenoxy)methyl]urea is CCCc1ccc(OCNC(=O)Nc2ccc(N3CCN(C)CC3)cc2)cc1.
What is the InChIKey of 1-[4-(4-methylpiperazin-1-yl)phenyl]-3-[(4-propylphenoxy)methyl]urea?
The InChIKey is PPVXTORQDGGWAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2/c1-3-4-18-5-11-21(12-6-18)28-17-23-22(27)24-19-7-9-20(10-8-19)26-15-13-25(2)14-16-26/h5-12H,3-4,13-17H2,1-2H3,(H2,23,24,27).
What are the key properties of 1-[4-(4-methylpiperazin-1-yl)phenyl]-3-[(4-propylphenoxy)methyl]urea?
1-[4-(4-methylpiperazin-1-yl)phenyl]-3-[(4-propylphenoxy)methyl]urea has a molecular weight of 382.51 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methylpiperazin-1-yl)phenyl]-3-[(4-propylphenoxy)methyl]urea is sourced from PubChem (CID 108879544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).