1-(1,3-benzodioxol-5-ylmethyl)-1-(1-benzylpiperidin-4-yl)-3-(furan-2-ylmethyl)urea

C26H29N3O4 — CID 20908096

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-1-(1-benzylpiperidin-4-yl)-3-(furan-2-ylmethyl)urea
SMILESO=C(NCc1ccco1)N(Cc1ccc2c(c1)OCO2)C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C26H29N3O4/c30-26(27-16-23-7-4-14-31-23)29(18-21-8-9-24-25(15-21)33-19-32-24)22-10-12-28(13-11-22)17-20-5-2-1-3-6-20/h1-9,14-15,22H,10-13,16-19H2,(H,27,30)
InChIKeyDSPLCUPHPTYALP-UHFFFAOYSA-N
MW447.54 g/mol
LogP4.38
Rot. Bonds7

About 1-(1,3-benzodioxol-5-ylmethyl)-1-(1-benzylpiperidin-4-yl)-3-(furan-2-ylmethyl)urea

1-(1,3-benzodioxol-5-ylmethyl)-1-(1-benzylpiperidin-4-yl)-3-(furan-2-ylmethyl)urea (PubChem CID 20908096) has the molecular formula C26H29N3O4 and a molecular weight of 447.54 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-1-(1-benzylpiperidin-4-yl)-3-(furan-2-ylmethyl)urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-1-(1-benzylpiperidin-4-yl)-3-(furan-2-ylmethyl)urea
PubChem CID20908096
Molecular FormulaC26H29N3O4
Molecular Weight447.54 g/mol
Exact Mass447.22
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-1-(1-benzylpiperidin-4-yl)-3-(furan-2-ylmethyl)urea
SMILESO=C(NCc1ccco1)N(Cc1ccc2c(c1)OCO2)C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C26H29N3O4/c30-26(27-16-23-7-4-14-31-23)29(18-21-8-9-24-25(15-21)33-19-32-24)22-10-12-28(13-11-22)17-20-5-2-1-3-6-20/h1-9,14-15,22H,10-13,16-19H2,(H,27,30)
InChIKeyDSPLCUPHPTYALP-UHFFFAOYSA-N
XLogP4.38
TPSA67.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1,3-benzodioxol-5-ylmethyl)-1-cyclopropyl-1-(furan-2-ylmethyl)urea
CID 38213350
1-(1,3-benzodioxol-5-ylmethyl)-3-benzyl-1-cyclopropylurea
CID 42723915
1-(1,3-benzodioxol-5-ylmethyl)-1-(1-benzylpiperidin-4-yl)-3-(2,3-dimethylphenyl)urea
CID 20908077
1-(1,3-benzodioxol-5-ylmethyl)-3-[(1-benzylpiperidin-4-yl)methyl]-1-methylurea
CID 47873977
N'-(1,3-benzodioxol-5-ylmethyl)-N-[[1-(furan-2-ylmethyl)piperidin-4-yl]methyl]oxamide
CID 16887278
N-(1-benzylpiperidin-4-yl)-N-[(3-phenoxyphenyl)methyl]-1,3-benzodioxole-5-carboxamide
CID 42703386
(E)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
CID 8721805
2-[(4S)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-(furan-2-ylmethyl)acetamide
CID 29136185
3-[(4R)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-(furan-2-ylmethyl)propanamide
CID 51829953
N-(1-benzylpiperidin-4-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 9114216
N-[[2-[3-[(1,3-benzodioxol-5-ylmethylamino)methyl]phenyl]phenyl]methyl]-N-(1-benzylpiperidin-4-yl)acetamide;2,2,2-trifluoroacetic acid
CID 44534794
1-benzyl-1-(1-benzylpyrrolidin-3-yl)-3-[(4-methylphenyl)methyl]urea
CID 68753049

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-1-(1-benzylpiperidin-4-yl)-3-(furan-2-ylmethyl)urea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-1-(1-benzylpiperidin-4-yl)-3-(furan-2-ylmethyl)urea (CID 20908096) is 1-(1,3-benzodioxol-5-ylmethyl)-1-(1-benzylpiperidin-4-yl)-3-(furan-2-ylmethyl)urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-1-(1-benzylpiperidin-4-yl)-3-(furan-2-ylmethyl)urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-1-(1-benzylpiperidin-4-yl)-3-(furan-2-ylmethyl)urea is O=C(NCc1ccco1)N(Cc1ccc2c(c1)OCO2)C1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-1-(1-benzylpiperidin-4-yl)-3-(furan-2-ylmethyl)urea?
The InChIKey is DSPLCUPHPTYALP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4/c30-26(27-16-23-7-4-14-31-23)29(18-21-8-9-24-25(15-21)33-19-32-24)22-10-12-28(13-11-22)17-20-5-2-1-3-6-20/h1-9,14-15,22H,10-13,16-19H2,(H,27,30).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-1-(1-benzylpiperidin-4-yl)-3-(furan-2-ylmethyl)urea?
1-(1,3-benzodioxol-5-ylmethyl)-1-(1-benzylpiperidin-4-yl)-3-(furan-2-ylmethyl)urea has a molecular weight of 447.54 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-1-(1-benzylpiperidin-4-yl)-3-(furan-2-ylmethyl)urea is sourced from PubChem (CID 20908096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).