1-(2-ethoxyphenyl)-3-[4-(4-prop-2-enoylpiperazin-1-yl)phenyl]urea

C22H26N4O3 — CID 172888667

IUPAC1-(2-ethoxyphenyl)-3-[4-(4-prop-2-enoylpiperazin-1-yl)phenyl]urea
SMILESC=CC(=O)N1CCN(c2ccc(NC(=O)Nc3ccccc3OCC)cc2)CC1
InChIInChI=1S/C22H26N4O3/c1-3-21(27)26-15-13-25(14-16-26)18-11-9-17(10-12-18)23-22(28)24-19-7-5-6-8-20(19)29-4-2/h3,5-12H,1,4,13-16H2,2H3,(H2,23,24,28)
InChIKeyZHKHOVAYLAHTIA-UHFFFAOYSA-N
MW394.48 g/mol
LogP3.56
Rot. Bonds6

About 1-(2-ethoxyphenyl)-3-[4-(4-prop-2-enoylpiperazin-1-yl)phenyl]urea

1-(2-ethoxyphenyl)-3-[4-(4-prop-2-enoylpiperazin-1-yl)phenyl]urea (PubChem CID 172888667) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is 1-(2-ethoxyphenyl)-3-[4-(4-prop-2-enoylpiperazin-1-yl)phenyl]urea.

Molecular Properties

Compound Name1-(2-ethoxyphenyl)-3-[4-(4-prop-2-enoylpiperazin-1-yl)phenyl]urea
PubChem CID172888667
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC Name1-(2-ethoxyphenyl)-3-[4-(4-prop-2-enoylpiperazin-1-yl)phenyl]urea
SMILESC=CC(=O)N1CCN(c2ccc(NC(=O)Nc3ccccc3OCC)cc2)CC1
InChIInChI=1S/C22H26N4O3/c1-3-21(27)26-15-13-25(14-16-26)18-11-9-17(10-12-18)23-22(28)24-19-7-5-6-8-20(19)29-4-2/h3,5-12H,1,4,13-16H2,2H3,(H2,23,24,28)
InChIKeyZHKHOVAYLAHTIA-UHFFFAOYSA-N
XLogP3.56
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(2,6-dimethylphenyl)-4-[4-[(2-ethoxyphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide
CID 90750957
1-(2-ethoxyphenyl)-3-(4-piperazin-1-ylphenyl)urea
CID 69448711
N-butyl-4-[4-[(2-ethoxyphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide
CID 4043726
N-(2-ethoxyphenyl)-4-phenylpiperazine-1-carboxamide
CID 108989544
4-[5-[(2-ethoxyphenyl)carbamoylamino]-2-pyridinyl]piperazine-1-carboxylic acid
CID 69448676
1-(2,5-dimethylphenyl)-3-[4-(4-prop-2-enoylpiperazin-1-yl)phenyl]urea
CID 172888669
1-(2-ethoxyphenyl)-3-(4-phenylphenyl)urea
CID 108867158
4-(3,5-dimethylphenyl)-N-(2-ethoxyphenyl)piperazine-1-carboxamide
CID 113111741
1-[4-(dimethylamino)phenyl]-3-(2-ethoxyphenyl)urea
CID 108894849
N-(2-ethoxyphenyl)-3-(4-piperidin-1-ylanilino)propanamide
CID 109039758
2-[[2-(2-ethoxyanilino)-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 8592828
1-(2-methoxyphenyl)-3-[4-(4-methylpiperidin-1-yl)phenyl]urea
CID 108992011

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyphenyl)-3-[4-(4-prop-2-enoylpiperazin-1-yl)phenyl]urea?
The IUPAC name of 1-(2-ethoxyphenyl)-3-[4-(4-prop-2-enoylpiperazin-1-yl)phenyl]urea (CID 172888667) is 1-(2-ethoxyphenyl)-3-[4-(4-prop-2-enoylpiperazin-1-yl)phenyl]urea.
What is the SMILES notation for 1-(2-ethoxyphenyl)-3-[4-(4-prop-2-enoylpiperazin-1-yl)phenyl]urea?
The canonical SMILES for 1-(2-ethoxyphenyl)-3-[4-(4-prop-2-enoylpiperazin-1-yl)phenyl]urea is C=CC(=O)N1CCN(c2ccc(NC(=O)Nc3ccccc3OCC)cc2)CC1.
What is the InChIKey of 1-(2-ethoxyphenyl)-3-[4-(4-prop-2-enoylpiperazin-1-yl)phenyl]urea?
The InChIKey is ZHKHOVAYLAHTIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-3-21(27)26-15-13-25(14-16-26)18-11-9-17(10-12-18)23-22(28)24-19-7-5-6-8-20(19)29-4-2/h3,5-12H,1,4,13-16H2,2H3,(H2,23,24,28).
What are the key properties of 1-(2-ethoxyphenyl)-3-[4-(4-prop-2-enoylpiperazin-1-yl)phenyl]urea?
1-(2-ethoxyphenyl)-3-[4-(4-prop-2-enoylpiperazin-1-yl)phenyl]urea has a molecular weight of 394.48 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyphenyl)-3-[4-(4-prop-2-enoylpiperazin-1-yl)phenyl]urea is sourced from PubChem (CID 172888667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).