3-(4-butoxyphenyl)-1-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)urea

C20H27N3O3 — CID 121085289

IUPAC3-(4-butoxyphenyl)-1-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)urea
SMILESCCCCOc1ccc(NC(=O)N(CCOC)Cc2ccncc2)cc1
InChIInChI=1S/C20H27N3O3/c1-3-4-14-26-19-7-5-18(6-8-19)22-20(24)23(13-15-25-2)16-17-9-11-21-12-10-17/h5-12H,3-4,13-16H2,1-2H3,(H,22,24)
InChIKeyXWZDCCPNZIGNTD-UHFFFAOYSA-N
MW357.45 g/mol
LogP3.94
Rot. Bonds10

About 3-(4-butoxyphenyl)-1-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)urea

3-(4-butoxyphenyl)-1-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)urea (PubChem CID 121085289) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is 3-(4-butoxyphenyl)-1-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)urea.

Molecular Properties

Compound Name3-(4-butoxyphenyl)-1-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)urea
PubChem CID121085289
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name3-(4-butoxyphenyl)-1-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)urea
SMILESCCCCOc1ccc(NC(=O)N(CCOC)Cc2ccncc2)cc1
InChIInChI=1S/C20H27N3O3/c1-3-4-14-26-19-7-5-18(6-8-19)22-20(24)23(13-15-25-2)16-17-9-11-21-12-10-17/h5-12H,3-4,13-16H2,1-2H3,(H,22,24)
InChIKeyXWZDCCPNZIGNTD-UHFFFAOYSA-N
XLogP3.94
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3,5-dimethylphenyl)-1-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)urea
CID 121085266
3-benzyl-1-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)urea
CID 52906852
[4-[[butyl-[(4-ethoxyphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate
CID 5179532
[3-[[(4-ethoxyphenyl)carbamoyl-(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate
CID 4592003
3-(4-chlorophenyl)-1-ethyl-1-(pyridin-4-ylmethyl)urea
CID 17180082
1-[(4-ethoxyphenyl)methyl]-1-(3-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)urea
CID 47023595
3-[ethyl-[(4-propoxyphenyl)carbamoyl]amino]propanoic acid
CID 62327824
3-[3-(2-methoxyethoxy)phenyl]-1-methyl-1-(pyridin-4-ylmethyl)urea
CID 87010136
4-butoxy-N-(2-methoxyethyl)-N-[2-[[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]benzamide
CID 3405435
[4-(3-pyridin-4-ylpropoxy)phenyl]urea
CID 143052287
3-(4-aminophenyl)-1-ethyl-1-(2-methoxyethyl)urea
CID 54948448
1-benzyl-1-[2-[4-(4-butoxyphenyl)phenoxy]ethyl]-3-methylurea
CID 54220876

Frequently Asked Questions

What is the IUPAC name of 3-(4-butoxyphenyl)-1-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)urea?
The IUPAC name of 3-(4-butoxyphenyl)-1-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)urea (CID 121085289) is 3-(4-butoxyphenyl)-1-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)urea.
What is the SMILES notation for 3-(4-butoxyphenyl)-1-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)urea?
The canonical SMILES for 3-(4-butoxyphenyl)-1-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)urea is CCCCOc1ccc(NC(=O)N(CCOC)Cc2ccncc2)cc1.
What is the InChIKey of 3-(4-butoxyphenyl)-1-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)urea?
The InChIKey is XWZDCCPNZIGNTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-3-4-14-26-19-7-5-18(6-8-19)22-20(24)23(13-15-25-2)16-17-9-11-21-12-10-17/h5-12H,3-4,13-16H2,1-2H3,(H,22,24).
What are the key properties of 3-(4-butoxyphenyl)-1-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)urea?
3-(4-butoxyphenyl)-1-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)urea has a molecular weight of 357.45 g/mol, XLogP of 3.94, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butoxyphenyl)-1-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)urea is sourced from PubChem (CID 121085289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).