3-[2-(3,4-diethoxyphenyl)ethyl]-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea

C19H28N4O3 — CID 86912624

IUPAC3-[2-(3,4-diethoxyphenyl)ethyl]-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea
SMILESCCOc1ccc(CCNC(=O)N(C)Cc2cnn(C)c2)cc1OCC
InChIInChI=1S/C19H28N4O3/c1-5-25-17-8-7-15(11-18(17)26-6-2)9-10-20-19(24)22(3)13-16-12-21-23(4)14-16/h7-8,11-12,14H,5-6,9-10,13H2,1-4H3,(H,20,24)
InChIKeyPRFYYJHDUPWPAG-UHFFFAOYSA-N
MW360.46 g/mol
LogP2.60
Rot. Bonds9

About 3-[2-(3,4-diethoxyphenyl)ethyl]-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea

3-[2-(3,4-diethoxyphenyl)ethyl]-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea (PubChem CID 86912624) has the molecular formula C19H28N4O3 and a molecular weight of 360.46 g/mol. Its IUPAC name is 3-[2-(3,4-diethoxyphenyl)ethyl]-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea.

Molecular Properties

Compound Name3-[2-(3,4-diethoxyphenyl)ethyl]-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea
PubChem CID86912624
Molecular FormulaC19H28N4O3
Molecular Weight360.46 g/mol
Exact Mass360.22
IUPAC Name3-[2-(3,4-diethoxyphenyl)ethyl]-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea
SMILESCCOc1ccc(CCNC(=O)N(C)Cc2cnn(C)c2)cc1OCC
InChIInChI=1S/C19H28N4O3/c1-5-25-17-8-7-15(11-18(17)26-6-2)9-10-20-19(24)22(3)13-16-12-21-23(4)14-16/h7-8,11-12,14H,5-6,9-10,13H2,1-4H3,(H,20,24)
InChIKeyPRFYYJHDUPWPAG-UHFFFAOYSA-N
XLogP2.60
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3-methoxy-4-methylsulfanylphenyl)methyl]-1-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]urea
CID 51099727
3-[2-(3,4-diethoxyphenyl)ethyl]-1,1-diphenylurea
CID 1273904
1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-(2-pyridin-2-ylethyl)urea
CID 47128145
(3R,4S)-N-[2-(3,4-diethoxyphenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120917955
3-[2-(4-ethoxy-3-methoxyphenyl)ethyl]-1-(2-hydroxyethyl)-1-methylurea
CID 108891657
3,4-diethoxy-N-[(1-ethylpyrazol-4-yl)methyl]-N-methylbenzamide
CID 39891647
3-amino-4-ethoxy-N-[2-(1-methylpyrazol-4-yl)ethyl]benzamide
CID 78984283
1-butyl-3-[2-(3,4-diethoxyphenyl)ethyl]urea
CID 108888179
4-[2-[4-(bromomethyl)-2-ethoxyphenoxy]ethyl]-1-methylpyrazole
CID 103003729
[3-ethoxy-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]methanol
CID 28782929
1-cyclopropyl-3-[2-(3,4-diethoxyphenyl)ethyl]urea
CID 108887610
2-[3-[2-(3,4-diethoxyphenyl)ethylamino]-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19492161

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-diethoxyphenyl)ethyl]-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea?
The IUPAC name of 3-[2-(3,4-diethoxyphenyl)ethyl]-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea (CID 86912624) is 3-[2-(3,4-diethoxyphenyl)ethyl]-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea.
What is the SMILES notation for 3-[2-(3,4-diethoxyphenyl)ethyl]-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea?
The canonical SMILES for 3-[2-(3,4-diethoxyphenyl)ethyl]-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea is CCOc1ccc(CCNC(=O)N(C)Cc2cnn(C)c2)cc1OCC.
What is the InChIKey of 3-[2-(3,4-diethoxyphenyl)ethyl]-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea?
The InChIKey is PRFYYJHDUPWPAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O3/c1-5-25-17-8-7-15(11-18(17)26-6-2)9-10-20-19(24)22(3)13-16-12-21-23(4)14-16/h7-8,11-12,14H,5-6,9-10,13H2,1-4H3,(H,20,24).
What are the key properties of 3-[2-(3,4-diethoxyphenyl)ethyl]-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea?
3-[2-(3,4-diethoxyphenyl)ethyl]-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea has a molecular weight of 360.46 g/mol, XLogP of 2.60, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-diethoxyphenyl)ethyl]-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea is sourced from PubChem (CID 86912624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).