1-(5-tert-butyl-2-methoxyphenyl)-3-(pyridin-4-ylmethyl)urea

C18H23N3O2 — CID 10380868

IUPAC1-(5-tert-butyl-2-methoxyphenyl)-3-(pyridin-4-ylmethyl)urea
SMILESCOc1ccc(C(C)(C)C)cc1NC(=O)NCc1ccncc1
InChIInChI=1S/C18H23N3O2/c1-18(2,3)14-5-6-16(23-4)15(11-14)21-17(22)20-12-13-7-9-19-10-8-13/h5-11H,12H2,1-4H3,(H2,20,21,22)
InChIKeyPWMMKKHBFBHUAH-UHFFFAOYSA-N
MW313.40 g/mol
LogP3.71
Rot. Bonds4

About 1-(5-tert-butyl-2-methoxyphenyl)-3-(pyridin-4-ylmethyl)urea

1-(5-tert-butyl-2-methoxyphenyl)-3-(pyridin-4-ylmethyl)urea (PubChem CID 10380868) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 1-(5-tert-butyl-2-methoxyphenyl)-3-(pyridin-4-ylmethyl)urea.

Molecular Properties

Compound Name1-(5-tert-butyl-2-methoxyphenyl)-3-(pyridin-4-ylmethyl)urea
PubChem CID10380868
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name1-(5-tert-butyl-2-methoxyphenyl)-3-(pyridin-4-ylmethyl)urea
SMILESCOc1ccc(C(C)(C)C)cc1NC(=O)NCc1ccncc1
InChIInChI=1S/C18H23N3O2/c1-18(2,3)14-5-6-16(23-4)15(11-14)21-17(22)20-12-13-7-9-19-10-8-13/h5-11H,12H2,1-4H3,(H2,20,21,22)
InChIKeyPWMMKKHBFBHUAH-UHFFFAOYSA-N
XLogP3.71
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-methoxy-2,5-dimethylphenyl)-3-(pyridin-4-ylmethyl)urea
CID 122146938
1-(5-tert-butyl-2-methoxyphenyl)-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]urea
CID 118776570
N-(2-methoxy-5-methylphenyl)-2,2-dimethyl-N'-(pyridin-4-ylmethyl)propanediamide
CID 108963733
1-(5-tert-butyl-2-methoxyphenyl)-3-[(2S)-2,3-dihydroxypropyl]urea
CID 125179633
1-(2-methoxy-5-methylphenyl)-3-[(4-methylphenyl)methyl]urea
CID 6467864
1-benzyl-3-(2-methoxy-5-methylphenyl)urea
CID 4694869
1-(2-methoxy-5-methylphenyl)-3-(pyridin-3-ylmethyl)urea
CID 3797502
1-(5-amino-2-methoxyphenyl)-3-benzylurea
CID 107652897
1-benzyl-3-(5-fluoro-2-methoxyphenyl)urea
CID 110774465
N-(5-tert-butyl-2-methoxyphenyl)-2-methoxyacetamide
CID 24657024
1-(5-bromo-2-methoxyphenyl)-3-(pyridin-3-ylmethyl)urea
CID 47326377
(2R)-2-amino-N-(5-tert-butyl-2-methoxyphenyl)-3,3-dimethylbutanamide
CID 103928652

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-2-methoxyphenyl)-3-(pyridin-4-ylmethyl)urea?
The IUPAC name of 1-(5-tert-butyl-2-methoxyphenyl)-3-(pyridin-4-ylmethyl)urea (CID 10380868) is 1-(5-tert-butyl-2-methoxyphenyl)-3-(pyridin-4-ylmethyl)urea.
What is the SMILES notation for 1-(5-tert-butyl-2-methoxyphenyl)-3-(pyridin-4-ylmethyl)urea?
The canonical SMILES for 1-(5-tert-butyl-2-methoxyphenyl)-3-(pyridin-4-ylmethyl)urea is COc1ccc(C(C)(C)C)cc1NC(=O)NCc1ccncc1.
What is the InChIKey of 1-(5-tert-butyl-2-methoxyphenyl)-3-(pyridin-4-ylmethyl)urea?
The InChIKey is PWMMKKHBFBHUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-18(2,3)14-5-6-16(23-4)15(11-14)21-17(22)20-12-13-7-9-19-10-8-13/h5-11H,12H2,1-4H3,(H2,20,21,22).
What are the key properties of 1-(5-tert-butyl-2-methoxyphenyl)-3-(pyridin-4-ylmethyl)urea?
1-(5-tert-butyl-2-methoxyphenyl)-3-(pyridin-4-ylmethyl)urea has a molecular weight of 313.40 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-2-methoxyphenyl)-3-(pyridin-4-ylmethyl)urea is sourced from PubChem (CID 10380868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).