4'-imino-1'-propylspiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2'-one

C16H21N3O — CID 138389056

IUPAC4'-imino-1'-propylspiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2'-one
SMILES[H]/N=C1\NC(=O)N(CCC)C12CCCCc1ccccc12
InChIInChI=1S/C16H21N3O/c1-2-11-19-15(20)18-14(17)16(19)10-6-5-8-12-7-3-4-9-13(12)16/h3-4,7,9H,2,5-6,8,10-11H2,1H3,(H2,17,18,20)
InChIKeyILIHMIMOJRTANB-UHFFFAOYSA-N
MW271.36 g/mol
LogP3.02
Rot. Bonds2

About 4'-imino-1'-propylspiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2'-one

4'-imino-1'-propylspiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2'-one (PubChem CID 138389056) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 4'-imino-1'-propylspiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2'-one.

Molecular Properties

Compound Name4'-imino-1'-propylspiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2'-one
PubChem CID138389056
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name4'-imino-1'-propylspiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2'-one
SMILES[H]/N=C1\NC(=O)N(CCC)C12CCCCc1ccccc12
InChIInChI=1S/C16H21N3O/c1-2-11-19-15(20)18-14(17)16(19)10-6-5-8-12-7-3-4-9-13(12)16/h3-4,7,9H,2,5-6,8,10-11H2,1H3,(H2,17,18,20)
InChIKeyILIHMIMOJRTANB-UHFFFAOYSA-N
XLogP3.02
TPSA56.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4'-imino-1'-(2-methylpropyl)spiro[2,3-dihydro-1H-naphthalene-4,5'-imidazolidine]-2'-one
CID 138389334
6-bromo-4'-imino-1'-propylspiro[1,2-dihydroindene-3,5'-imidazolidine]-2'-one
CID 138391298
4'-imino-1'-methylspiro[1,2-dihydroindene-3,5'-imidazolidine]-2'-one
CID 138388524
4'-imino-1'-propan-2-ylspiro[2,3-dihydro-1H-naphthalene-4,5'-imidazolidine]-2'-one
CID 138389883
4'-imino-2,2-dimethyl-1'-propylspiro[3H-chromene-4,5'-imidazolidine]-2'-one
CID 138391204
4-imino-8-methyl-1-propyl-1,3,8-triazaspiro[4.5]decan-2-one
CID 138388849
4'-imino-1'-(2-methoxyethyl)spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2'-one
CID 138390077
4'-imino-6-methoxy-1'-prop-2-ynylspiro[2,3-dihydro-1H-naphthalene-4,5'-imidazolidine]-2'-one
CID 138390965
7-fluoro-4'-imino-1'-(2-methoxyethyl)spiro[1,2-dihydroindene-3,5'-imidazolidine]-2'-one
CID 138391461
1-propylspiro[4H-imidazole-5,5'-6,7,8,9-tetrahydrobenzo[7]annulene]-2-amine
CID 79509739
(5R)-4-iminospiro[1,3-oxazolidine-5,4'-2,3-dihydro-1H-naphthalene]-2-one
CID 164631160
5-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydrobenzo[7]annulene-5-carboxylic acid
CID 61342915

Frequently Asked Questions

What is the IUPAC name of 4'-imino-1'-propylspiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2'-one?
The IUPAC name of 4'-imino-1'-propylspiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2'-one (CID 138389056) is 4'-imino-1'-propylspiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2'-one.
What is the SMILES notation for 4'-imino-1'-propylspiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2'-one?
The canonical SMILES for 4'-imino-1'-propylspiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2'-one is [H]/N=C1\NC(=O)N(CCC)C12CCCCc1ccccc12.
What is the InChIKey of 4'-imino-1'-propylspiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2'-one?
The InChIKey is ILIHMIMOJRTANB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-2-11-19-15(20)18-14(17)16(19)10-6-5-8-12-7-3-4-9-13(12)16/h3-4,7,9H,2,5-6,8,10-11H2,1H3,(H2,17,18,20).
What are the key properties of 4'-imino-1'-propylspiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2'-one?
4'-imino-1'-propylspiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2'-one has a molecular weight of 271.36 g/mol, XLogP of 3.02, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-imino-1'-propylspiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2'-one is sourced from PubChem (CID 138389056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).