1-(pyridin-4-ylmethyl)-3-[2-(3,4,5-trimethoxyphenyl)ethyl]urea

C18H23N3O4 — CID 113217097

IUPAC1-(pyridin-4-ylmethyl)-3-[2-(3,4,5-trimethoxyphenyl)ethyl]urea
SMILESCOc1cc(CCNC(=O)NCc2ccncc2)cc(OC)c1OC
InChIInChI=1S/C18H23N3O4/c1-23-15-10-14(11-16(24-2)17(15)25-3)6-9-20-18(22)21-12-13-4-7-19-8-5-13/h4-5,7-8,10-11H,6,9,12H2,1-3H3,(H2,20,21,22)
InChIKeyVDVXZEKONUEBLQ-UHFFFAOYSA-N
MW345.40 g/mol
LogP2.15
Rot. Bonds8

About 1-(pyridin-4-ylmethyl)-3-[2-(3,4,5-trimethoxyphenyl)ethyl]urea

1-(pyridin-4-ylmethyl)-3-[2-(3,4,5-trimethoxyphenyl)ethyl]urea (PubChem CID 113217097) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is 1-(pyridin-4-ylmethyl)-3-[2-(3,4,5-trimethoxyphenyl)ethyl]urea.

Molecular Properties

Compound Name1-(pyridin-4-ylmethyl)-3-[2-(3,4,5-trimethoxyphenyl)ethyl]urea
PubChem CID113217097
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Name1-(pyridin-4-ylmethyl)-3-[2-(3,4,5-trimethoxyphenyl)ethyl]urea
SMILESCOc1cc(CCNC(=O)NCc2ccncc2)cc(OC)c1OC
InChIInChI=1S/C18H23N3O4/c1-23-15-10-14(11-16(24-2)17(15)25-3)6-9-20-18(22)21-12-13-4-7-19-8-5-13/h4-5,7-8,10-11H,6,9,12H2,1-3H3,(H2,20,21,22)
InChIKeyVDVXZEKONUEBLQ-UHFFFAOYSA-N
XLogP2.15
TPSA81.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(4-fluorophenyl)ethyl]-3-[2-(3,4,5-trimethoxyphenyl)ethyl]urea
CID 113217101
1-(furan-2-ylmethyl)-3-[2-(3,4,5-trimethoxyphenyl)ethyl]urea
CID 113217080
1-(3-phenylpropyl)-3-[2-(3,4,5-trimethoxyphenyl)ethyl]urea
CID 113217114
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 38157430
1-pyridin-4-yl-N-[(3,4,5-trimethoxyphenyl)methyl]methanamine chloride
CID 53351776
1-[2-(2-fluorophenyl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]urea
CID 55482057
N-[2-(3,4-dimethoxyphenyl)ethyl]-2,2-dimethyl-N'-(pyridin-4-ylmethyl)propanediamide
CID 108963657
N-[2-(3,4,5-trimethoxyphenyl)ethyl]carbamoyl bromide
CID 115193996
1-[2-(4-bromophenyl)ethyl]-3-(pyridin-4-ylmethyl)urea
CID 108902320
1-(3-methylphenyl)-3-[2-(3,4,5-trimethoxyphenyl)ethyl]urea
CID 113217127
methyl 4-[[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]methyl]benzoate
CID 55473296
4-[[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]methyl]benzoic acid
CID 108891353

Frequently Asked Questions

What is the IUPAC name of 1-(pyridin-4-ylmethyl)-3-[2-(3,4,5-trimethoxyphenyl)ethyl]urea?
The IUPAC name of 1-(pyridin-4-ylmethyl)-3-[2-(3,4,5-trimethoxyphenyl)ethyl]urea (CID 113217097) is 1-(pyridin-4-ylmethyl)-3-[2-(3,4,5-trimethoxyphenyl)ethyl]urea.
What is the SMILES notation for 1-(pyridin-4-ylmethyl)-3-[2-(3,4,5-trimethoxyphenyl)ethyl]urea?
The canonical SMILES for 1-(pyridin-4-ylmethyl)-3-[2-(3,4,5-trimethoxyphenyl)ethyl]urea is COc1cc(CCNC(=O)NCc2ccncc2)cc(OC)c1OC.
What is the InChIKey of 1-(pyridin-4-ylmethyl)-3-[2-(3,4,5-trimethoxyphenyl)ethyl]urea?
The InChIKey is VDVXZEKONUEBLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4/c1-23-15-10-14(11-16(24-2)17(15)25-3)6-9-20-18(22)21-12-13-4-7-19-8-5-13/h4-5,7-8,10-11H,6,9,12H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-(pyridin-4-ylmethyl)-3-[2-(3,4,5-trimethoxyphenyl)ethyl]urea?
1-(pyridin-4-ylmethyl)-3-[2-(3,4,5-trimethoxyphenyl)ethyl]urea has a molecular weight of 345.40 g/mol, XLogP of 2.15, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(pyridin-4-ylmethyl)-3-[2-(3,4,5-trimethoxyphenyl)ethyl]urea is sourced from PubChem (CID 113217097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).