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

C22H27N5O3 — CID 45380476

IUPAC1-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-3-[(3-methoxyphenyl)methyl]urea
SMILESCOc1cccc(CNC(=O)Nc2ccc(-c3cn[nH]c3)cc2OCCN(C)C)c1
InChIInChI=1S/C22H27N5O3/c1-27(2)9-10-30-21-12-17(18-14-24-25-15-18)7-8-20(21)26-22(28)23-13-16-5-4-6-19(11-16)29-3/h4-8,11-12,14-15H,9-10,13H2,1-3H3,(H,24,25)(H2,23,26,28)
InChIKeyQNGZFGYYWYJEPE-UHFFFAOYSA-N
MW409.49 g/mol
LogP3.35
Rot. Bonds9

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

1-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-3-[(3-methoxyphenyl)methyl]urea (PubChem CID 45380476) has the molecular formula C22H27N5O3 and a molecular weight of 409.49 g/mol. Its IUPAC name is 1-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-3-[(3-methoxyphenyl)methyl]urea.

Molecular Properties

Compound Name1-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-3-[(3-methoxyphenyl)methyl]urea
PubChem CID45380476
Molecular FormulaC22H27N5O3
Molecular Weight409.49 g/mol
Exact Mass409.21
IUPAC Name1-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-3-[(3-methoxyphenyl)methyl]urea
SMILESCOc1cccc(CNC(=O)Nc2ccc(-c3cn[nH]c3)cc2OCCN(C)C)c1
InChIInChI=1S/C22H27N5O3/c1-27(2)9-10-30-21-12-17(18-14-24-25-15-18)7-8-20(21)26-22(28)23-13-16-5-4-6-19(11-16)29-3/h4-8,11-12,14-15H,9-10,13H2,1-3H3,(H,24,25)(H2,23,26,28)
InChIKeyQNGZFGYYWYJEPE-UHFFFAOYSA-N
XLogP3.35
TPSA91.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[2-(Dimethylamino)ethoxy]-4-(1H-pyrazol-4-YL)phenyl]-2,3-dihydro-1,4-benzodioxin-2-carboxamide
CID 25093235
2-(2-(dimethylamino)ethoxy)-4-(1H-pyrazol-4-yl)aniline
CID 25093236
N-(2-(2-(dimethylamino)ethoxy)-4-(1H-pyrazol-4-yl)phenyl)-6-methoxychroman-3-carboxamide
CID 25262260
1-[2-[2-(dimethylamino)ethyl-methylamino]-4-(1H-pyrazol-4-yl)phenyl]-3-[(3-methoxyphenyl)methyl]urea
CID 45380655
1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)-2-(2-pyrrolidin-1-ylethoxy)phenyl]urea
CID 45381939
1-ethyl-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)-2-(2-pyrrolidin-1-ylethoxy)phenyl]urea
CID 46947635
(3S)-N-(2-(2-(Dimethylamino)ethoxy)-4-(1H-pyrazol-4-yl)phenyl)-6-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
CID 66577033
1-ethyl-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea
CID 68517263
1-(2-hydroxyethyl)-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea
CID 68560854
3-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-1-[(3-methoxyphenyl)methyl]-1-methylurea
CID 68562824
1-[2-(dimethylamino)ethyl]-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea
CID 68563058
3-[2-(2-hydroxyethoxy)-4-(1H-pyrazol-4-yl)phenyl]-1-(2-hydroxyethyl)-1-[(3-methoxyphenyl)methyl]urea
CID 68563409

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-3-[(3-methoxyphenyl)methyl]urea?
The IUPAC name of 1-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-3-[(3-methoxyphenyl)methyl]urea (CID 45380476) is 1-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-3-[(3-methoxyphenyl)methyl]urea.
What is the SMILES notation for 1-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-3-[(3-methoxyphenyl)methyl]urea?
The canonical SMILES for 1-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-3-[(3-methoxyphenyl)methyl]urea is COc1cccc(CNC(=O)Nc2ccc(-c3cn[nH]c3)cc2OCCN(C)C)c1.
What is the InChIKey of 1-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-3-[(3-methoxyphenyl)methyl]urea?
The InChIKey is QNGZFGYYWYJEPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3/c1-27(2)9-10-30-21-12-17(18-14-24-25-15-18)7-8-20(21)26-22(28)23-13-16-5-4-6-19(11-16)29-3/h4-8,11-12,14-15H,9-10,13H2,1-3H3,(H,24,25)(H2,23,26,28).
What are the key properties of 1-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-3-[(3-methoxyphenyl)methyl]urea?
1-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-3-[(3-methoxyphenyl)methyl]urea has a molecular weight of 409.49 g/mol, XLogP of 3.35, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-3-[(3-methoxyphenyl)methyl]urea is sourced from PubChem (CID 45380476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).