1-[1'-[4-(dimethylamino)butanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-3-propan-2-ylurea

C23H36N4O2 — CID 134788787

IUPAC1-[1'-[4-(dimethylamino)butanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NC1CC2(CCN(C(=O)CCCN(C)C)CC2)c2ccccc21
InChIInChI=1S/C23H36N4O2/c1-17(2)24-22(29)25-20-16-23(19-9-6-5-8-18(19)20)11-14-27(15-12-23)21(28)10-7-13-26(3)4/h5-6,8-9,17,20H,7,10-16H2,1-4H3,(H2,24,25,29)
InChIKeyFQTLSUPCVWYPHU-UHFFFAOYSA-N
MW400.57 g/mol
LogP3.04
Rot. Bonds6

About 1-[1'-[4-(dimethylamino)butanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-3-propan-2-ylurea

1-[1'-[4-(dimethylamino)butanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-3-propan-2-ylurea (PubChem CID 134788787) has the molecular formula C23H36N4O2 and a molecular weight of 400.57 g/mol. Its IUPAC name is 1-[1'-[4-(dimethylamino)butanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[1'-[4-(dimethylamino)butanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-3-propan-2-ylurea
PubChem CID134788787
Molecular FormulaC23H36N4O2
Molecular Weight400.57 g/mol
Exact Mass400.28
IUPAC Name1-[1'-[4-(dimethylamino)butanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NC1CC2(CCN(C(=O)CCCN(C)C)CC2)c2ccccc21
InChIInChI=1S/C23H36N4O2/c1-17(2)24-22(29)25-20-16-23(19-9-6-5-8-18(19)20)11-14-27(15-12-23)21(28)10-7-13-26(3)4/h5-6,8-9,17,20H,7,10-16H2,1-4H3,(H2,24,25,29)
InChIKeyFQTLSUPCVWYPHU-UHFFFAOYSA-N
XLogP3.04
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.57
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1'-[4-(dimethylamino)butanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-3-propan-2-ylurea?
The IUPAC name of 1-[1'-[4-(dimethylamino)butanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-3-propan-2-ylurea (CID 134788787) is 1-[1'-[4-(dimethylamino)butanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[1'-[4-(dimethylamino)butanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-3-propan-2-ylurea?
The canonical SMILES for 1-[1'-[4-(dimethylamino)butanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-3-propan-2-ylurea is CC(C)NC(=O)NC1CC2(CCN(C(=O)CCCN(C)C)CC2)c2ccccc21.
What is the InChIKey of 1-[1'-[4-(dimethylamino)butanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-3-propan-2-ylurea?
The InChIKey is FQTLSUPCVWYPHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O2/c1-17(2)24-22(29)25-20-16-23(19-9-6-5-8-18(19)20)11-14-27(15-12-23)21(28)10-7-13-26(3)4/h5-6,8-9,17,20H,7,10-16H2,1-4H3,(H2,24,25,29).
What are the key properties of 1-[1'-[4-(dimethylamino)butanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-3-propan-2-ylurea?
1-[1'-[4-(dimethylamino)butanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-3-propan-2-ylurea has a molecular weight of 400.57 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1'-[4-(dimethylamino)butanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-3-propan-2-ylurea is sourced from PubChem (CID 134788787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).