1-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]urea

C19H31N3O3 — CID 86826853

IUPAC1-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]urea
SMILESCOc1ccc(CN(C)C(=O)NCCCN2CCC(C)CC2)cc1O
InChIInChI=1S/C19H31N3O3/c1-15-7-11-22(12-8-15)10-4-9-20-19(24)21(2)14-16-5-6-18(25-3)17(23)13-16/h5-6,13,15,23H,4,7-12,14H2,1-3H3,(H,20,24)
InChIKeyZNZWQMOJCZYFEK-UHFFFAOYSA-N
MW349.48 g/mol
LogP2.66
Rot. Bonds7

About 1-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]urea

1-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]urea (PubChem CID 86826853) has the molecular formula C19H31N3O3 and a molecular weight of 349.48 g/mol. Its IUPAC name is 1-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]urea.

Molecular Properties

Compound Name1-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]urea
PubChem CID86826853
Molecular FormulaC19H31N3O3
Molecular Weight349.48 g/mol
Exact Mass349.24
IUPAC Name1-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]urea
SMILESCOc1ccc(CN(C)C(=O)NCCCN2CCC(C)CC2)cc1O
InChIInChI=1S/C19H31N3O3/c1-15-7-11-22(12-8-15)10-4-9-20-19(24)21(2)14-16-5-6-18(25-3)17(23)13-16/h5-6,13,15,23H,4,7-12,14H2,1-3H3,(H,20,24)
InChIKeyZNZWQMOJCZYFEK-UHFFFAOYSA-N
XLogP2.66
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-fluorophenyl)methyl]-1-methyl-3-[4-(4-methylpiperidin-1-yl)butyl]urea
CID 78892593
3-fluoro-4-methoxy-N-[3-(4-methylpiperidin-1-yl)propyl]benzamide
CID 35416969
1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111272758
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[4-(4-methylpiperidin-1-yl)butyl]guanidine
CID 111213439
N-[(6-methoxynaphthalen-2-yl)methyl]-N-methyl-2-(4-methylpiperidin-1-yl)acetamide
CID 8557880
4-methoxy-N-[3-(4-methylpiperidin-1-yl)propyl]-3-nitrobenzamide
CID 35416343
1-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methyl-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea
CID 87040459
2,3-dimethoxy-N-[3-(4-methylpiperidin-1-yl)propyl]benzamide
CID 35416174
1-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111386860
2-methoxy-4-[[2-(4-methylpiperidin-1-yl)ethylamino]methyl]phenol
CID 61239312
N-[(3-hydroxy-4-methoxyphenyl)methyl]-N-methyl-2-(methylamino)acetamide
CID 119744992
1-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methyl-3-(oxepan-4-yl)urea
CID 146087686

Frequently Asked Questions

What is the IUPAC name of 1-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]urea?
The IUPAC name of 1-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]urea (CID 86826853) is 1-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]urea.
What is the SMILES notation for 1-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]urea?
The canonical SMILES for 1-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]urea is COc1ccc(CN(C)C(=O)NCCCN2CCC(C)CC2)cc1O.
What is the InChIKey of 1-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]urea?
The InChIKey is ZNZWQMOJCZYFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O3/c1-15-7-11-22(12-8-15)10-4-9-20-19(24)21(2)14-16-5-6-18(25-3)17(23)13-16/h5-6,13,15,23H,4,7-12,14H2,1-3H3,(H,20,24).
What are the key properties of 1-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]urea?
1-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]urea has a molecular weight of 349.48 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]urea is sourced from PubChem (CID 86826853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).