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

C22H27N5O2 — CID 68563058

IUPAC1-[2-(dimethylamino)ethyl]-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea
SMILESCOc1cccc(CN(CCN(C)C)C(=O)Nc2ccc(-c3cn[nH]c3)cc2)c1
InChIInChI=1S/C22H27N5O2/c1-26(2)11-12-27(16-17-5-4-6-21(13-17)29-3)22(28)25-20-9-7-18(8-10-20)19-14-23-24-15-19/h4-10,13-15H,11-12,16H2,1-3H3,(H,23,24)(H,25,28)
InChIKeyKACIGJBSABVNRF-UHFFFAOYSA-N
MW393.49 g/mol
LogP3.68
Rot. Bonds8

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

1-[2-(dimethylamino)ethyl]-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea (PubChem CID 68563058) has the molecular formula C22H27N5O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea
PubChem CID68563058
Molecular FormulaC22H27N5O2
Molecular Weight393.49 g/mol
Exact Mass393.22
IUPAC Name1-[2-(dimethylamino)ethyl]-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea
SMILESCOc1cccc(CN(CCN(C)C)C(=O)Nc2ccc(-c3cn[nH]c3)cc2)c1
InChIInChI=1S/C22H27N5O2/c1-26(2)11-12-27(16-17-5-4-6-21(13-17)29-3)22(28)25-20-9-7-18(8-10-20)19-14-23-24-15-19/h4-10,13-15H,11-12,16H2,1-3H3,(H,23,24)(H,25,28)
InChIKeyKACIGJBSABVNRF-UHFFFAOYSA-N
XLogP3.68
TPSA73.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-1-(3-pyrrolidin-1-ylpropyl)urea
CID 68563892
1-[2-(dimethylamino)ethyl]-3-[2-(dimethylamino)-4-(1H-pyrazol-4-yl)phenyl]-1-[(3-methoxyphenyl)methyl]urea;tris(2,2,2-trifluoroacetic acid)
CID 117077717
1-[(3-methoxyphenyl)methyl]-1-[(1-methylpiperidin-4-yl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea
CID 68565455
(2R)-2-amino-N-[2-(dimethylamino)ethyl]-N-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]propanamide
CID 117077630
1-(cyclopropylmethyl)-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid
CID 117077800
1-[(3-methoxyphenyl)methyl]-1-(3-piperidin-1-ylpropyl)-3-[4-(1H-pyrazol-4-yl)phenyl]urea;bis(2,2,2-trifluoroacetic acid)
CID 117077542
1-ethyl-1-[(3-methoxyphenyl)methyl]-3-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]urea
CID 68562576
1-methyl-1-[(3-propan-2-yloxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea
CID 117077809
1-[2-(dimethylamino)ethyl]-3-[(3-methoxyphenyl)methyl]-1-[4-(1H-pyrazol-4-yl)phenyl]urea
CID 71654972
3-[2-(2-hydroxyethoxy)-4-(1H-pyrazol-4-yl)phenyl]-1-(2-hydroxyethyl)-1-[(3-methoxyphenyl)methyl]urea
CID 68563409
1-benzyl-1-(2-hydroxyethyl)-3-[4-(1H-pyrazol-4-yl)phenyl]urea
CID 68565003
1-ethyl-3-[2-(3-hydroxypropoxy)-4-(1H-pyrazol-4-yl)phenyl]-1-[(3-methoxyphenyl)methyl]urea
CID 68562449

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea (CID 68563058) is 1-[2-(dimethylamino)ethyl]-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea is COc1cccc(CN(CCN(C)C)C(=O)Nc2ccc(-c3cn[nH]c3)cc2)c1.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea?
The InChIKey is KACIGJBSABVNRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2/c1-26(2)11-12-27(16-17-5-4-6-21(13-17)29-3)22(28)25-20-9-7-18(8-10-20)19-14-23-24-15-19/h4-10,13-15H,11-12,16H2,1-3H3,(H,23,24)(H,25,28).
What are the key properties of 1-[2-(dimethylamino)ethyl]-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea?
1-[2-(dimethylamino)ethyl]-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea has a molecular weight of 393.49 g/mol, XLogP of 3.68, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea is sourced from PubChem (CID 68563058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).