1,1-dimethyl-3-[(1S)-1'-(3-methylbutyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]urea;molecular hydrogen

C21H35N3O — CID 157245167

IUPAC1,1-dimethyl-3-[(1S)-1'-(3-methylbutyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]urea;molecular hydrogen
SMILESCC(C)CCN1CCC2(CC1)C[C@H](NC(=O)N(C)C)c1ccccc12.[H][H]
InChIInChI=1S/C21H33N3O.H2/c1-16(2)9-12-24-13-10-21(11-14-24)15-19(22-20(25)23(3)4)17-7-5-6-8-18(17)21;/h5-8,16,19H,9-15H2,1-4H3,(H,22,25);1H/t19-;/m0./s1
InChIKeyAVRDZLIBXJWXFA-FYZYNONXSA-N
MW345.53 g/mol
LogP4.03
Rot. Bonds4

About 1,1-dimethyl-3-[(1S)-1'-(3-methylbutyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]urea;molecular hydrogen

1,1-dimethyl-3-[(1S)-1'-(3-methylbutyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]urea;molecular hydrogen (PubChem CID 157245167) has the molecular formula C21H35N3O and a molecular weight of 345.53 g/mol. Its IUPAC name is 1,1-dimethyl-3-[(1S)-1'-(3-methylbutyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]urea;molecular hydrogen.

Molecular Properties

Compound Name1,1-dimethyl-3-[(1S)-1'-(3-methylbutyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]urea;molecular hydrogen
PubChem CID157245167
Molecular FormulaC21H35N3O
Molecular Weight345.53 g/mol
Exact Mass345.28
IUPAC Name1,1-dimethyl-3-[(1S)-1'-(3-methylbutyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]urea;molecular hydrogen
SMILESCC(C)CCN1CCC2(CC1)C[C@H](NC(=O)N(C)C)c1ccccc12.[H][H]
InChIInChI=1S/C21H33N3O.H2/c1-16(2)9-12-24-13-10-21(11-14-24)15-19(22-20(25)23(3)4)17-7-5-6-8-18(17)21;/h5-8,16,19H,9-15H2,1-4H3,(H,22,25);1H/t19-;/m0./s1
InChIKeyAVRDZLIBXJWXFA-FYZYNONXSA-N
XLogP4.03
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.53
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-[(1S)-1'-(3-methylbutyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]urea;molecular hydrogen?
The IUPAC name of 1,1-dimethyl-3-[(1S)-1'-(3-methylbutyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]urea;molecular hydrogen (CID 157245167) is 1,1-dimethyl-3-[(1S)-1'-(3-methylbutyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]urea;molecular hydrogen.
What is the SMILES notation for 1,1-dimethyl-3-[(1S)-1'-(3-methylbutyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]urea;molecular hydrogen?
The canonical SMILES for 1,1-dimethyl-3-[(1S)-1'-(3-methylbutyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]urea;molecular hydrogen is CC(C)CCN1CCC2(CC1)C[C@H](NC(=O)N(C)C)c1ccccc12.[H][H].
What is the InChIKey of 1,1-dimethyl-3-[(1S)-1'-(3-methylbutyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]urea;molecular hydrogen?
The InChIKey is AVRDZLIBXJWXFA-FYZYNONXSA-N. The full InChI is InChI=1S/C21H33N3O.H2/c1-16(2)9-12-24-13-10-21(11-14-24)15-19(22-20(25)23(3)4)17-7-5-6-8-18(17)21;/h5-8,16,19H,9-15H2,1-4H3,(H,22,25);1H/t19-;/m0./s1.
What are the key properties of 1,1-dimethyl-3-[(1S)-1'-(3-methylbutyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]urea;molecular hydrogen?
1,1-dimethyl-3-[(1S)-1'-(3-methylbutyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]urea;molecular hydrogen has a molecular weight of 345.53 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-[(1S)-1'-(3-methylbutyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]urea;molecular hydrogen is sourced from PubChem (CID 157245167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).