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

C22H27N5O2 — CID 71654972

IUPAC1-[2-(dimethylamino)ethyl]-3-[(3-methoxyphenyl)methyl]-1-[4-(1H-pyrazol-4-yl)phenyl]urea
SMILESCOc1cccc(CNC(=O)N(CCN(C)C)c2ccc(-c3cn[nH]c3)cc2)c1
InChIInChI=1S/C22H27N5O2/c1-26(2)11-12-27(20-9-7-18(8-10-20)19-15-24-25-16-19)22(28)23-14-17-5-4-6-21(13-17)29-3/h4-10,13,15-16H,11-12,14H2,1-3H3,(H,23,28)(H,24,25)
InChIKeyDCMGAFIIZAVTLN-UHFFFAOYSA-N
MW393.49 g/mol
LogP3.36
Rot. Bonds8

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

1-[2-(dimethylamino)ethyl]-3-[(3-methoxyphenyl)methyl]-1-[4-(1H-pyrazol-4-yl)phenyl]urea (PubChem CID 71654972) has the molecular formula C22H27N5O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-3-[(3-methoxyphenyl)methyl]-1-[4-(1H-pyrazol-4-yl)phenyl]urea.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-3-[(3-methoxyphenyl)methyl]-1-[4-(1H-pyrazol-4-yl)phenyl]urea
PubChem CID71654972
Molecular FormulaC22H27N5O2
Molecular Weight393.49 g/mol
Exact Mass393.22
IUPAC Name1-[2-(dimethylamino)ethyl]-3-[(3-methoxyphenyl)methyl]-1-[4-(1H-pyrazol-4-yl)phenyl]urea
SMILESCOc1cccc(CNC(=O)N(CCN(C)C)c2ccc(-c3cn[nH]c3)cc2)c1
InChIInChI=1S/C22H27N5O2/c1-26(2)11-12-27(20-9-7-18(8-10-20)19-15-24-25-16-19)22(28)23-14-17-5-4-6-21(13-17)29-3/h4-10,13,15-16H,11-12,14H2,1-3H3,(H,23,28)(H,24,25)
InChIKeyDCMGAFIIZAVTLN-UHFFFAOYSA-N
XLogP3.36
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 ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(dimethylamino)ethyl]-3-[(3-methoxyphenyl)methyl]-1-[2-[(3-methoxyphenyl)methylcarbamoylamino]-5-(1H-pyrazol-4-yl)phenyl]urea
CID 68565358
1-[2-(dimethylamino)ethyl]-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea
CID 68563058
1-(4-bromophenyl)-1-[3-(dimethylamino)propyl]-3-[(3-methoxyphenyl)methyl]urea
CID 71654971
[2-(dimethylamino)-4-(1H-pyrazol-4-yl)phenyl] N-[(3-methoxyphenyl)methyl]carbamate
CID 68561768
(2R)-2-amino-N-[2-(dimethylamino)ethyl]-N-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]propanamide
CID 117077630
1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)-2-(trifluoromethyl)phenyl]urea
CID 68566487
1-(2-hydroxyethyl)-3-methyl-1-[4-(1H-pyrazol-4-yl)phenyl]urea
CID 118729135
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-(4-bromo-3-methoxyphenyl)-1-(2-chloroethyl)-3-[(3-methoxyphenyl)methyl]urea
CID 155002765
N-[2-(dimethylamino)ethyl]-N'-[(3-methoxyphenyl)methyl]oxamide
CID 44996182
1-ethyl-1-[(3-methoxyphenyl)methyl]-3-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]urea
CID 68562576
1-(4-bromo-3-ethylphenyl)-1-(2-chloroethyl)-3-[(3-methoxyphenyl)methyl]urea
CID 121473200

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-3-[(3-methoxyphenyl)methyl]-1-[4-(1H-pyrazol-4-yl)phenyl]urea?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-3-[(3-methoxyphenyl)methyl]-1-[4-(1H-pyrazol-4-yl)phenyl]urea (CID 71654972) is 1-[2-(dimethylamino)ethyl]-3-[(3-methoxyphenyl)methyl]-1-[4-(1H-pyrazol-4-yl)phenyl]urea.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-3-[(3-methoxyphenyl)methyl]-1-[4-(1H-pyrazol-4-yl)phenyl]urea?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-3-[(3-methoxyphenyl)methyl]-1-[4-(1H-pyrazol-4-yl)phenyl]urea is COc1cccc(CNC(=O)N(CCN(C)C)c2ccc(-c3cn[nH]c3)cc2)c1.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-3-[(3-methoxyphenyl)methyl]-1-[4-(1H-pyrazol-4-yl)phenyl]urea?
The InChIKey is DCMGAFIIZAVTLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2/c1-26(2)11-12-27(20-9-7-18(8-10-20)19-15-24-25-16-19)22(28)23-14-17-5-4-6-21(13-17)29-3/h4-10,13,15-16H,11-12,14H2,1-3H3,(H,23,28)(H,24,25).
What are the key properties of 1-[2-(dimethylamino)ethyl]-3-[(3-methoxyphenyl)methyl]-1-[4-(1H-pyrazol-4-yl)phenyl]urea?
1-[2-(dimethylamino)ethyl]-3-[(3-methoxyphenyl)methyl]-1-[4-(1H-pyrazol-4-yl)phenyl]urea has a molecular weight of 393.49 g/mol, XLogP of 3.36, 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]-3-[(3-methoxyphenyl)methyl]-1-[4-(1H-pyrazol-4-yl)phenyl]urea is sourced from PubChem (CID 71654972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).