1-[4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]phenyl]-3-(1-methylpiperidin-4-yl)urea

C22H25N3O3 — CID 177382468

IUPAC1-[4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]phenyl]-3-(1-methylpiperidin-4-yl)urea
SMILESCN1CCC(NC(=O)Nc2ccc(/C=C/c3ccc4c(c3)OCO4)cc2)CC1
InChIInChI=1S/C22H25N3O3/c1-25-12-10-19(11-13-25)24-22(26)23-18-7-4-16(5-8-18)2-3-17-6-9-20-21(14-17)28-15-27-20/h2-9,14,19H,10-13,15H2,1H3,(H2,23,24,26)/b3-2+
InChIKeySTHPZRMZXXSREZ-NSCUHMNNSA-N
MW379.46 g/mol
LogP3.80
Rot. Bonds4

About 1-[4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]phenyl]-3-(1-methylpiperidin-4-yl)urea

1-[4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]phenyl]-3-(1-methylpiperidin-4-yl)urea (PubChem CID 177382468) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is 1-[4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]phenyl]-3-(1-methylpiperidin-4-yl)urea.

Molecular Properties

Compound Name1-[4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]phenyl]-3-(1-methylpiperidin-4-yl)urea
PubChem CID177382468
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name1-[4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]phenyl]-3-(1-methylpiperidin-4-yl)urea
SMILESCN1CCC(NC(=O)Nc2ccc(/C=C/c3ccc4c(c3)OCO4)cc2)CC1
InChIInChI=1S/C22H25N3O3/c1-25-12-10-19(11-13-25)24-22(26)23-18-7-4-16(5-8-18)2-3-17-6-9-20-21(14-17)28-15-27-20/h2-9,14,19H,10-13,15H2,1H3,(H2,23,24,26)/b3-2+
InChIKeySTHPZRMZXXSREZ-NSCUHMNNSA-N
XLogP3.80
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

1-(4-iodophenyl)-3-(1-methylpiperidin-4-yl)urea
CID 47133004
N-[4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]phenyl]prop-2-enamide
CID 146600047
1-(3-bromo-4-methylphenyl)-3-(1-methylpiperidin-4-yl)urea
CID 110866440
1-(3,4-dimethylphenyl)-3-(1-methylpiperidin-4-yl)urea
CID 17279067
1-(1,3-benzodioxol-5-yl)-3-[1-(1,3-thiazol-2-yl)piperidin-4-yl]urea
CID 90597467
1-amino-N-[4-[(1-methylpiperidin-4-yl)carbamoylamino]phenyl]cyclopropane-1-carboxamide
CID 119890827
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(1-methylpiperidin-4-yl)ethyl]prop-2-enamide
CID 99970851
N-(1,3-benzodioxol-5-yl)-2-[4-[(3,5-dimethylphenyl)carbamoylamino]piperidin-1-yl]acetamide
CID 3220948
N-(1,3-benzodioxol-5-ylmethyl)-4-(phenylcarbamoylamino)piperidine-1-carboxamide
CID 47849124
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1-methylsulfonylpiperidin-4-yl)urea
CID 72865261
1-[1-[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]piperidin-4-yl]-3-(4-fluorophenyl)urea
CID 51119941
1-amino-N-[4-[(1-methylpiperidin-4-yl)carbamoylamino]phenyl]cyclopentane-1-carboxamide
CID 119890851

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]phenyl]-3-(1-methylpiperidin-4-yl)urea?
The IUPAC name of 1-[4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]phenyl]-3-(1-methylpiperidin-4-yl)urea (CID 177382468) is 1-[4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]phenyl]-3-(1-methylpiperidin-4-yl)urea.
What is the SMILES notation for 1-[4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]phenyl]-3-(1-methylpiperidin-4-yl)urea?
The canonical SMILES for 1-[4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]phenyl]-3-(1-methylpiperidin-4-yl)urea is CN1CCC(NC(=O)Nc2ccc(/C=C/c3ccc4c(c3)OCO4)cc2)CC1.
What is the InChIKey of 1-[4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]phenyl]-3-(1-methylpiperidin-4-yl)urea?
The InChIKey is STHPZRMZXXSREZ-NSCUHMNNSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-25-12-10-19(11-13-25)24-22(26)23-18-7-4-16(5-8-18)2-3-17-6-9-20-21(14-17)28-15-27-20/h2-9,14,19H,10-13,15H2,1H3,(H2,23,24,26)/b3-2+.
What are the key properties of 1-[4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]phenyl]-3-(1-methylpiperidin-4-yl)urea?
1-[4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]phenyl]-3-(1-methylpiperidin-4-yl)urea has a molecular weight of 379.46 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]phenyl]-3-(1-methylpiperidin-4-yl)urea is sourced from PubChem (CID 177382468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).