3-[1'-(cyclopropylmethyl)-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1,1-dimethylurea

C21H31N3O — CID 118743344

IUPAC3-[1'-(cyclopropylmethyl)-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1,1-dimethylurea
SMILESCc1ccc2c(c1)C(NC(=O)N(C)C)CC21CCN(CC2CC2)CC1
InChIInChI=1S/C21H31N3O/c1-15-4-7-18-17(12-15)19(22-20(25)23(2)3)13-21(18)8-10-24(11-9-21)14-16-5-6-16/h4,7,12,16,19H,5-6,8-11,13-14H2,1-3H3,(H,22,25)
InChIKeyVUOQPVHBWBJNEE-UHFFFAOYSA-N
MW341.50 g/mol
LogP3.45
Rot. Bonds3

About 3-[1'-(cyclopropylmethyl)-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1,1-dimethylurea

3-[1'-(cyclopropylmethyl)-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1,1-dimethylurea (PubChem CID 118743344) has the molecular formula C21H31N3O and a molecular weight of 341.50 g/mol. Its IUPAC name is 3-[1'-(cyclopropylmethyl)-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[1'-(cyclopropylmethyl)-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1,1-dimethylurea
PubChem CID118743344
Molecular FormulaC21H31N3O
Molecular Weight341.50 g/mol
Exact Mass341.25
IUPAC Name3-[1'-(cyclopropylmethyl)-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1,1-dimethylurea
SMILESCc1ccc2c(c1)C(NC(=O)N(C)C)CC21CCN(CC2CC2)CC1
InChIInChI=1S/C21H31N3O/c1-15-4-7-18-17(12-15)19(22-20(25)23(2)3)13-21(18)8-10-24(11-9-21)14-16-5-6-16/h4,7,12,16,19H,5-6,8-11,13-14H2,1-3H3,(H,22,25)
InChIKeyVUOQPVHBWBJNEE-UHFFFAOYSA-N
XLogP3.45
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[1'-(cyclopropylmethyl)-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1,1-dimethylurea?
The IUPAC name of 3-[1'-(cyclopropylmethyl)-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1,1-dimethylurea (CID 118743344) is 3-[1'-(cyclopropylmethyl)-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1,1-dimethylurea.
What is the SMILES notation for 3-[1'-(cyclopropylmethyl)-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1,1-dimethylurea?
The canonical SMILES for 3-[1'-(cyclopropylmethyl)-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1,1-dimethylurea is Cc1ccc2c(c1)C(NC(=O)N(C)C)CC21CCN(CC2CC2)CC1.
What is the InChIKey of 3-[1'-(cyclopropylmethyl)-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1,1-dimethylurea?
The InChIKey is VUOQPVHBWBJNEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O/c1-15-4-7-18-17(12-15)19(22-20(25)23(2)3)13-21(18)8-10-24(11-9-21)14-16-5-6-16/h4,7,12,16,19H,5-6,8-11,13-14H2,1-3H3,(H,22,25).
What are the key properties of 3-[1'-(cyclopropylmethyl)-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1,1-dimethylurea?
3-[1'-(cyclopropylmethyl)-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1,1-dimethylurea has a molecular weight of 341.50 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1'-(cyclopropylmethyl)-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1,1-dimethylurea is sourced from PubChem (CID 118743344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).