1-(1,3-benzodioxol-5-ylmethyl)-3-[(1-benzylpiperidin-4-yl)methyl]-1-methylurea

C23H29N3O3 — CID 47873977

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-[(1-benzylpiperidin-4-yl)methyl]-1-methylurea
SMILESCN(Cc1ccc2c(c1)OCO2)C(=O)NCC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H29N3O3/c1-25(15-20-7-8-21-22(13-20)29-17-28-21)23(27)24-14-18-9-11-26(12-10-18)16-19-5-3-2-4-6-19/h2-8,13,18H,9-12,14-17H2,1H3,(H,24,27)
InChIKeyVYCGNUYQNPPFHC-UHFFFAOYSA-N
MW395.50 g/mol
LogP3.47
Rot. Bonds6

About 1-(1,3-benzodioxol-5-ylmethyl)-3-[(1-benzylpiperidin-4-yl)methyl]-1-methylurea

1-(1,3-benzodioxol-5-ylmethyl)-3-[(1-benzylpiperidin-4-yl)methyl]-1-methylurea (PubChem CID 47873977) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-[(1-benzylpiperidin-4-yl)methyl]-1-methylurea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-[(1-benzylpiperidin-4-yl)methyl]-1-methylurea
PubChem CID47873977
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-[(1-benzylpiperidin-4-yl)methyl]-1-methylurea
SMILESCN(Cc1ccc2c(c1)OCO2)C(=O)NCC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H29N3O3/c1-25(15-20-7-8-21-22(13-20)29-17-28-21)23(27)24-14-18-9-11-26(12-10-18)16-19-5-3-2-4-6-19/h2-8,13,18H,9-12,14-17H2,1H3,(H,24,27)
InChIKeyVYCGNUYQNPPFHC-UHFFFAOYSA-N
XLogP3.47
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl]ethanamine
CID 80550714
5-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-N-benzyl-N-methylfuran-2-carboxamide
CID 42858775
1-(1,3-benzodioxol-5-ylmethyl)-1-(1-benzylpiperidin-4-yl)-3-(2,3-dimethylphenyl)urea
CID 20908077
1-(1,3-benzodioxol-5-ylmethyl)-1-(1-benzylpiperidin-4-yl)-3-(furan-2-ylmethyl)urea
CID 20908096
2-[4-[[1,3-benzodioxol-5-ylmethyl(methyl)carbamoyl]amino]piperidin-1-yl]acetamide
CID 51084112
1-(1,3-benzodioxol-5-ylmethyl)-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-methylurea
CID 51118248
N-(1-benzylpiperidin-4-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 9114216
1-[(4-methoxyphenyl)methyl]-1-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]urea
CID 48964602
3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-1-methyl-1-(pyridin-2-ylmethyl)urea
CID 86864451
N-(1-benzylpiperidin-4-yl)-N-[(3-phenoxyphenyl)methyl]-1,3-benzodioxole-5-carboxamide
CID 42703386
N-(1,3-benzodioxol-5-ylmethyl)-1-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methanamine
CID 155557524
(2S)-2-amino-N-[(1-benzylpiperidin-4-yl)methyl]-3-methylbutanamide
CID 66565315

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(1-benzylpiperidin-4-yl)methyl]-1-methylurea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(1-benzylpiperidin-4-yl)methyl]-1-methylurea (CID 47873977) is 1-(1,3-benzodioxol-5-ylmethyl)-3-[(1-benzylpiperidin-4-yl)methyl]-1-methylurea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-[(1-benzylpiperidin-4-yl)methyl]-1-methylurea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-[(1-benzylpiperidin-4-yl)methyl]-1-methylurea is CN(Cc1ccc2c(c1)OCO2)C(=O)NCC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(1-benzylpiperidin-4-yl)methyl]-1-methylurea?
The InChIKey is VYCGNUYQNPPFHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-25(15-20-7-8-21-22(13-20)29-17-28-21)23(27)24-14-18-9-11-26(12-10-18)16-19-5-3-2-4-6-19/h2-8,13,18H,9-12,14-17H2,1H3,(H,24,27).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(1-benzylpiperidin-4-yl)methyl]-1-methylurea?
1-(1,3-benzodioxol-5-ylmethyl)-3-[(1-benzylpiperidin-4-yl)methyl]-1-methylurea has a molecular weight of 395.50 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-[(1-benzylpiperidin-4-yl)methyl]-1-methylurea is sourced from PubChem (CID 47873977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).