1-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methyl-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea

C21H28N4O3 — CID 87040459

IUPAC1-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methyl-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea
SMILESCOc1ccc(CN(C)C(=O)NC2CCN(Cc3ccccn3)CC2)cc1O
InChIInChI=1S/C21H28N4O3/c1-24(14-16-6-7-20(28-2)19(26)13-16)21(27)23-17-8-11-25(12-9-17)15-18-5-3-4-10-22-18/h3-7,10,13,17,26H,8-9,11-12,14-15H2,1-2H3,(H,23,27)
InChIKeyHOHOOQVTMMFAEU-UHFFFAOYSA-N
MW384.48 g/mol
LogP2.60
Rot. Bonds6

About 1-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methyl-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea

1-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methyl-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea (PubChem CID 87040459) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is 1-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methyl-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea.

Molecular Properties

Compound Name1-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methyl-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea
PubChem CID87040459
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Name1-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methyl-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea
SMILESCOc1ccc(CN(C)C(=O)NC2CCN(Cc3ccccn3)CC2)cc1O
InChIInChI=1S/C21H28N4O3/c1-24(14-16-6-7-20(28-2)19(26)13-16)21(27)23-17-8-11-25(12-9-17)15-18-5-3-4-10-22-18/h3-7,10,13,17,26H,8-9,11-12,14-15H2,1-2H3,(H,23,27)
InChIKeyHOHOOQVTMMFAEU-UHFFFAOYSA-N
XLogP2.60
TPSA77.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methyl-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea with MolForge

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Related Compounds

1-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methyl-3-(oxepan-4-yl)urea
CID 146087686
N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]cyclopropanecarboxamide
CID 37476276
3-[1-(furan-2-ylmethyl)piperidin-4-yl]-1-methyl-1-(quinolin-6-ylmethyl)urea
CID 122563843
3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-1-methyl-1-(pyridin-2-ylmethyl)urea
CID 86864451
[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea;dihydrochloride
CID 174440638
3-(1-tert-butylpyrrolidin-3-yl)-1-[(3-ethoxy-4-methoxyphenyl)methyl]-1-methylurea
CID 131945280
3-(1-benzylpiperidin-4-yl)-1-[[4-(dimethylamino)phenyl]methyl]-1-methylurea
CID 55457360
2-(cyclopropylmethylamino)-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]acetamide
CID 119901369
1-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]urea
CID 86826853
3-(4-ethylcyclohexyl)-1-methyl-1-(pyridin-2-ylmethyl)urea
CID 86841972
3,4,5-trimethoxy-N-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]methyl]benzamide
CID 16896001
1-methyl-1-[(3-methylsulfanylphenyl)methyl]-3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]urea
CID 121498866

Frequently Asked Questions

What is the IUPAC name of 1-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methyl-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea?
The IUPAC name of 1-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methyl-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea (CID 87040459) is 1-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methyl-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea.
What is the SMILES notation for 1-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methyl-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea?
The canonical SMILES for 1-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methyl-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea is COc1ccc(CN(C)C(=O)NC2CCN(Cc3ccccn3)CC2)cc1O.
What is the InChIKey of 1-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methyl-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea?
The InChIKey is HOHOOQVTMMFAEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-24(14-16-6-7-20(28-2)19(26)13-16)21(27)23-17-8-11-25(12-9-17)15-18-5-3-4-10-22-18/h3-7,10,13,17,26H,8-9,11-12,14-15H2,1-2H3,(H,23,27).
What are the key properties of 1-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methyl-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea?
1-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methyl-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea has a molecular weight of 384.48 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methyl-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea is sourced from PubChem (CID 87040459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).