1-[2-(3-methylpiperidin-1-yl)propyl]-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea

C21H31N3O3 — CID 55696095

IUPAC1-[2-(3-methylpiperidin-1-yl)propyl]-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea
SMILESCC1CCCN(C(C)CNC(=O)Nc2ccc3c(c2)OC2(CCCC2)O3)C1
InChIInChI=1S/C21H31N3O3/c1-15-6-5-11-24(14-15)16(2)13-22-20(25)23-17-7-8-18-19(12-17)27-21(26-18)9-3-4-10-21/h7-8,12,15-16H,3-6,9-11,13-14H2,1-2H3,(H2,22,23,25)
InChIKeyGPWTXPQDSNSIFZ-UHFFFAOYSA-N
MW373.50 g/mol
LogP3.97
Rot. Bonds4

About 1-[2-(3-methylpiperidin-1-yl)propyl]-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea

1-[2-(3-methylpiperidin-1-yl)propyl]-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea (PubChem CID 55696095) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is 1-[2-(3-methylpiperidin-1-yl)propyl]-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea.

Molecular Properties

Compound Name1-[2-(3-methylpiperidin-1-yl)propyl]-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea
PubChem CID55696095
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Name1-[2-(3-methylpiperidin-1-yl)propyl]-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea
SMILESCC1CCCN(C(C)CNC(=O)Nc2ccc3c(c2)OC2(CCCC2)O3)C1
InChIInChI=1S/C21H31N3O3/c1-15-6-5-11-24(14-15)16(2)13-22-20(25)23-17-7-8-18-19(12-17)27-21(26-18)9-3-4-10-21/h7-8,12,15-16H,3-6,9-11,13-14H2,1-2H3,(H2,22,23,25)
InChIKeyGPWTXPQDSNSIFZ-UHFFFAOYSA-N
XLogP3.97
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(3-methylpiperidin-1-yl)propyl]-3-(3-pyrrol-1-ylphenyl)urea
CID 56584237
1-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-3-[4-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylcarbamoylamino)butyl]urea
CID 46786136
1-(4-hydroxy-2-phenylbutyl)-3-[2-(3-methylpiperidin-1-yl)propyl]urea
CID 111450668
(2S)-1-(2-methylpropanoyl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylpyrrolidine-2-carboxamide
CID 94589763
1-(1-methylsulfonylpiperidin-3-yl)-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea
CID 47745176
4-[(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylcarbamoylamino)methyl]benzoic acid
CID 122074473
1-(1,3-oxazol-4-ylmethyl)-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea
CID 126804323
4-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylcarbamoylamino)butanoic acid
CID 122075122
2-[4-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide
CID 30955540
(2S)-2-(carbamoylamino)-3-methyl-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbutanamide
CID 29293240
1-(3-chlorophenyl)-3-[(2R)-2-(4-methylpiperidin-1-yl)propyl]urea
CID 42473222
1-(3-chloro-4-methylphenyl)-3-[2-(4-methylpiperidin-1-yl)propyl]urea
CID 16842233

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methylpiperidin-1-yl)propyl]-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea?
The IUPAC name of 1-[2-(3-methylpiperidin-1-yl)propyl]-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea (CID 55696095) is 1-[2-(3-methylpiperidin-1-yl)propyl]-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea.
What is the SMILES notation for 1-[2-(3-methylpiperidin-1-yl)propyl]-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea?
The canonical SMILES for 1-[2-(3-methylpiperidin-1-yl)propyl]-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea is CC1CCCN(C(C)CNC(=O)Nc2ccc3c(c2)OC2(CCCC2)O3)C1.
What is the InChIKey of 1-[2-(3-methylpiperidin-1-yl)propyl]-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea?
The InChIKey is GPWTXPQDSNSIFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-15-6-5-11-24(14-15)16(2)13-22-20(25)23-17-7-8-18-19(12-17)27-21(26-18)9-3-4-10-21/h7-8,12,15-16H,3-6,9-11,13-14H2,1-2H3,(H2,22,23,25).
What are the key properties of 1-[2-(3-methylpiperidin-1-yl)propyl]-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea?
1-[2-(3-methylpiperidin-1-yl)propyl]-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea has a molecular weight of 373.50 g/mol, XLogP of 3.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methylpiperidin-1-yl)propyl]-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea is sourced from PubChem (CID 55696095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).