1-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methyl-3-(3-methyl-1-pyridin-3-ylbutyl)urea

C20H27N3O3 — CID 122566896

IUPAC1-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methyl-3-(3-methyl-1-pyridin-3-ylbutyl)urea
SMILESCOc1ccc(CN(C)C(=O)NC(CC(C)C)c2cccnc2)cc1O
InChIInChI=1S/C20H27N3O3/c1-14(2)10-17(16-6-5-9-21-12-16)22-20(25)23(3)13-15-7-8-19(26-4)18(24)11-15/h5-9,11-12,14,17,24H,10,13H2,1-4H3,(H,22,25)
InChIKeyDNRDUJHZWFALKL-UHFFFAOYSA-N
MW357.45 g/mol
LogP3.72
Rot. Bonds7

About 1-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methyl-3-(3-methyl-1-pyridin-3-ylbutyl)urea

1-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methyl-3-(3-methyl-1-pyridin-3-ylbutyl)urea (PubChem CID 122566896) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is 1-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methyl-3-(3-methyl-1-pyridin-3-ylbutyl)urea.

Molecular Properties

Compound Name1-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methyl-3-(3-methyl-1-pyridin-3-ylbutyl)urea
PubChem CID122566896
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name1-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methyl-3-(3-methyl-1-pyridin-3-ylbutyl)urea
SMILESCOc1ccc(CN(C)C(=O)NC(CC(C)C)c2cccnc2)cc1O
InChIInChI=1S/C20H27N3O3/c1-14(2)10-17(16-6-5-9-21-12-16)22-20(25)23(3)13-15-7-8-19(26-4)18(24)11-15/h5-9,11-12,14,17,24H,10,13H2,1-4H3,(H,22,25)
InChIKeyDNRDUJHZWFALKL-UHFFFAOYSA-N
XLogP3.72
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-methoxyphenyl)-N-(3-methyl-1-pyridin-3-ylbutyl)acetamide
CID 118774275
1-(3-methoxy-4-methylphenyl)-3-[(1R)-3-methyl-1-pyridin-3-ylbutyl]urea
CID 125177918
3-[(1S)-3,3-dimethyl-1-pyridin-3-ylbutyl]-1-methyl-1-[(1-propan-2-ylpyrazol-4-yl)methyl]urea
CID 125438272
2-methoxy-5-[[methyl(4-methylpentan-2-yl)amino]methyl]phenol
CID 82985643
1-[(3-hydroxy-4-methoxyphenyl)methyl]-3-(3-methoxyphenyl)-1-methylurea
CID 87044605
N-[(3-hydroxy-4-methoxyphenyl)methyl]-N-methyl-2-(methylamino)acetamide
CID 119744992
1-[(4-hydroxy-3-methoxyphenyl)methyl]-1-methyl-3-[(2R)-1-pyrazol-1-ylpropan-2-yl]urea
CID 95383507
1,2,5-trimethyl-N-(3-methyl-1-pyridin-3-ylbutyl)pyrrole-3-carboxamide
CID 135106046
3-amino-N-[(3-hydroxy-4-methoxyphenyl)methyl]-N-methylpropanamide;hydrochloride
CID 119301207
(E)-N-[2-(3-hydroxy-4-methoxyphenyl)ethyl]-N-methyl-3-pyridin-3-ylprop-2-enamide
CID 20701398
3-(3,3-dimethyl-1-pyridin-3-ylbutyl)-1-methyl-1-[(5-methylfuran-2-yl)methyl]urea
CID 122568421
(E)-N-[(1S)-3-methyl-1-pyridin-3-ylbutyl]hex-3-enamide
CID 124756065

Frequently Asked Questions

What is the IUPAC name of 1-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methyl-3-(3-methyl-1-pyridin-3-ylbutyl)urea?
The IUPAC name of 1-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methyl-3-(3-methyl-1-pyridin-3-ylbutyl)urea (CID 122566896) is 1-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methyl-3-(3-methyl-1-pyridin-3-ylbutyl)urea.
What is the SMILES notation for 1-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methyl-3-(3-methyl-1-pyridin-3-ylbutyl)urea?
The canonical SMILES for 1-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methyl-3-(3-methyl-1-pyridin-3-ylbutyl)urea is COc1ccc(CN(C)C(=O)NC(CC(C)C)c2cccnc2)cc1O.
What is the InChIKey of 1-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methyl-3-(3-methyl-1-pyridin-3-ylbutyl)urea?
The InChIKey is DNRDUJHZWFALKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-14(2)10-17(16-6-5-9-21-12-16)22-20(25)23(3)13-15-7-8-19(26-4)18(24)11-15/h5-9,11-12,14,17,24H,10,13H2,1-4H3,(H,22,25).
What are the key properties of 1-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methyl-3-(3-methyl-1-pyridin-3-ylbutyl)urea?
1-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methyl-3-(3-methyl-1-pyridin-3-ylbutyl)urea has a molecular weight of 357.45 g/mol, XLogP of 3.72, 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-methyl-1-pyridin-3-ylbutyl)urea is sourced from PubChem (CID 122566896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).