3-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-1-ethyl-1-[(3-methoxyphenyl)methyl]urea

C24H31N5O3 — CID 68565470

IUPAC3-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-1-ethyl-1-[(3-methoxyphenyl)methyl]urea
SMILESCCN(Cc1cccc(OC)c1)C(=O)Nc1ccc(-c2cn[nH]c2)cc1OCCN(C)C
InChIInChI=1S/C24H31N5O3/c1-5-29(17-18-7-6-8-21(13-18)31-4)24(30)27-22-10-9-19(20-15-25-26-16-20)14-23(22)32-12-11-28(2)3/h6-10,13-16H,5,11-12,17H2,1-4H3,(H,25,26)(H,27,30)
InChIKeyUAPCOCUFSXAQBI-UHFFFAOYSA-N
MW437.54 g/mol
LogP4.08
Rot. Bonds10

About 3-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-1-ethyl-1-[(3-methoxyphenyl)methyl]urea

3-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-1-ethyl-1-[(3-methoxyphenyl)methyl]urea (PubChem CID 68565470) has the molecular formula C24H31N5O3 and a molecular weight of 437.54 g/mol. Its IUPAC name is 3-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-1-ethyl-1-[(3-methoxyphenyl)methyl]urea.

Molecular Properties

Compound Name3-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-1-ethyl-1-[(3-methoxyphenyl)methyl]urea
PubChem CID68565470
Molecular FormulaC24H31N5O3
Molecular Weight437.54 g/mol
Exact Mass437.24
IUPAC Name3-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-1-ethyl-1-[(3-methoxyphenyl)methyl]urea
SMILESCCN(Cc1cccc(OC)c1)C(=O)Nc1ccc(-c2cn[nH]c2)cc1OCCN(C)C
InChIInChI=1S/C24H31N5O3/c1-5-29(17-18-7-6-8-21(13-18)31-4)24(30)27-22-10-9-19(20-15-25-26-16-20)14-23(22)32-12-11-28(2)3/h6-10,13-16H,5,11-12,17H2,1-4H3,(H,25,26)(H,27,30)
InChIKeyUAPCOCUFSXAQBI-UHFFFAOYSA-N
XLogP4.08
TPSA82.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-1-ethyl-1-[(3-methoxyphenyl)methyl]urea?
The IUPAC name of 3-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-1-ethyl-1-[(3-methoxyphenyl)methyl]urea (CID 68565470) is 3-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-1-ethyl-1-[(3-methoxyphenyl)methyl]urea.
What is the SMILES notation for 3-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-1-ethyl-1-[(3-methoxyphenyl)methyl]urea?
The canonical SMILES for 3-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-1-ethyl-1-[(3-methoxyphenyl)methyl]urea is CCN(Cc1cccc(OC)c1)C(=O)Nc1ccc(-c2cn[nH]c2)cc1OCCN(C)C.
What is the InChIKey of 3-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-1-ethyl-1-[(3-methoxyphenyl)methyl]urea?
The InChIKey is UAPCOCUFSXAQBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O3/c1-5-29(17-18-7-6-8-21(13-18)31-4)24(30)27-22-10-9-19(20-15-25-26-16-20)14-23(22)32-12-11-28(2)3/h6-10,13-16H,5,11-12,17H2,1-4H3,(H,25,26)(H,27,30).
What are the key properties of 3-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-1-ethyl-1-[(3-methoxyphenyl)methyl]urea?
3-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-1-ethyl-1-[(3-methoxyphenyl)methyl]urea has a molecular weight of 437.54 g/mol, XLogP of 4.08, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-1-ethyl-1-[(3-methoxyphenyl)methyl]urea is sourced from PubChem (CID 68565470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).