(1S)-2-[3-(7-ethenylimino-3-methyl-6-prop-1-en-2-yl-1-azacyclohepta-2,4,5-trien-2-yl)but-3-enyl]-2-propyl-1,3-dihydroinden-1-amine

C28H35N3 — CID 176536616

IUPAC(1S)-2-[3-(7-ethenylimino-3-methyl-6-prop-1-en-2-yl-1-azacyclohepta-2,4,5-trien-2-yl)but-3-enyl]-2-propyl-1,3-dihydroinden-1-amine
SMILESC=C/N=C1\NC(C(=C)CCC2(CCC)Cc3ccccc3[C@H]2N)=C(C)C=C=C1C(=C)C
InChIInChI=1S/C28H35N3/c1-7-16-28(18-22-11-9-10-12-24(22)26(28)29)17-15-21(6)25-20(5)13-14-23(19(3)4)27(31-25)30-8-2/h8-13,26H,2-3,6-7,15-18,29H2,1,4-5H3,(H,30,31)/t26-,28?/m1/s1
InChIKeyHZAAGVQAEFZAQC-HSLSYKTRSA-N
MW413.61 g/mol
LogP6.44
Rot. Bonds8

About (1S)-2-[3-(7-ethenylimino-3-methyl-6-prop-1-en-2-yl-1-azacyclohepta-2,4,5-trien-2-yl)but-3-enyl]-2-propyl-1,3-dihydroinden-1-amine

(1S)-2-[3-(7-ethenylimino-3-methyl-6-prop-1-en-2-yl-1-azacyclohepta-2,4,5-trien-2-yl)but-3-enyl]-2-propyl-1,3-dihydroinden-1-amine (PubChem CID 176536616) has the molecular formula C28H35N3 and a molecular weight of 413.61 g/mol. Its IUPAC name is (1S)-2-[3-(7-ethenylimino-3-methyl-6-prop-1-en-2-yl-1-azacyclohepta-2,4,5-trien-2-yl)but-3-enyl]-2-propyl-1,3-dihydroinden-1-amine.

Molecular Properties

Compound Name(1S)-2-[3-(7-ethenylimino-3-methyl-6-prop-1-en-2-yl-1-azacyclohepta-2,4,5-trien-2-yl)but-3-enyl]-2-propyl-1,3-dihydroinden-1-amine
PubChem CID176536616
Molecular FormulaC28H35N3
Molecular Weight413.61 g/mol
Exact Mass413.28
IUPAC Name(1S)-2-[3-(7-ethenylimino-3-methyl-6-prop-1-en-2-yl-1-azacyclohepta-2,4,5-trien-2-yl)but-3-enyl]-2-propyl-1,3-dihydroinden-1-amine
SMILESC=C/N=C1\NC(C(=C)CCC2(CCC)Cc3ccccc3[C@H]2N)=C(C)C=C=C1C(=C)C
InChIInChI=1S/C28H35N3/c1-7-16-28(18-22-11-9-10-12-24(22)26(28)29)17-15-21(6)25-20(5)13-14-23(19(3)4)27(31-25)30-8-2/h8-13,26H,2-3,6-7,15-18,29H2,1,4-5H3,(H,30,31)/t26-,28?/m1/s1
InChIKeyHZAAGVQAEFZAQC-HSLSYKTRSA-N
XLogP6.44
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.61
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S)-2-[3-(7-ethenylimino-3-methyl-6-prop-1-en-2-yl-1-azacyclohepta-2,4,5-trien-2-yl)but-3-enyl]-2-propyl-1,3-dihydroinden-1-amine with MolForge

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Related Compounds

2,2-dipropyl-1,3-dihydroinden-1-amine
CID 156711835
(1S)-2,2-diethyl-1,3-dihydroinden-1-amine
CID 139524434
ethane;2-ethyl-1-methyl-2-propyl-1,3-dihydroindene;methane
CID 155690390
7-[3-[(1S)-1-amino-2-propyl-1,3-dihydroinden-2-yl]propyl]-3-[2-(1,5-dimethylpyrrol-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-5-carboximidoyl]-6-methyl-1-azacyclohepta-1,3,4,6-tetraen-2-amine
CID 176536622
1-amino-2-hexyl-1,3-dihydroinden-2-ol
CID 118588844
6-[(3Z,5Z)-2,3-dichlorohepta-1,3,5-trien-4-yl]oxy-2-[4-[(1S)-1-methyl-2-propyl-1,3-dihydroinden-2-yl]but-1-en-2-yl]-1-azacyclohepta-2,4,5,7-tetraene
CID 139524271
(1S)-1-[5-amino-3-[4-[(1S)-1-amino-2-propyl-1,3-dihydroinden-2-yl]but-1-en-2-yl]-6-[(5Z)-7,8,9,10-tetrahydrocycloocta[b]pyridine-6-carboximidoyl]pyrazin-2-yl]ethanol
CID 139524442
(3R)-2-but-3-enyl-2-propyl-3H-1-benzofuran-3-amine
CID 139524109
2,2-dimethyl-1,3-dihydroinden-1-amine
CID 22175144
2'-methylspiro[1,3-dihydroindene-2,1'-cyclobutane]-1-amine
CID 167047908
tert-butyl acetate;2-butyl-1-methyl-2-propyl-1,3-dihydroindene;2-methylpropane-2-thiol
CID 155703031
2-ethenyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene
CID 168728590

Frequently Asked Questions

What is the IUPAC name of (1S)-2-[3-(7-ethenylimino-3-methyl-6-prop-1-en-2-yl-1-azacyclohepta-2,4,5-trien-2-yl)but-3-enyl]-2-propyl-1,3-dihydroinden-1-amine?
The IUPAC name of (1S)-2-[3-(7-ethenylimino-3-methyl-6-prop-1-en-2-yl-1-azacyclohepta-2,4,5-trien-2-yl)but-3-enyl]-2-propyl-1,3-dihydroinden-1-amine (CID 176536616) is (1S)-2-[3-(7-ethenylimino-3-methyl-6-prop-1-en-2-yl-1-azacyclohepta-2,4,5-trien-2-yl)but-3-enyl]-2-propyl-1,3-dihydroinden-1-amine.
What is the SMILES notation for (1S)-2-[3-(7-ethenylimino-3-methyl-6-prop-1-en-2-yl-1-azacyclohepta-2,4,5-trien-2-yl)but-3-enyl]-2-propyl-1,3-dihydroinden-1-amine?
The canonical SMILES for (1S)-2-[3-(7-ethenylimino-3-methyl-6-prop-1-en-2-yl-1-azacyclohepta-2,4,5-trien-2-yl)but-3-enyl]-2-propyl-1,3-dihydroinden-1-amine is C=C/N=C1\NC(C(=C)CCC2(CCC)Cc3ccccc3[C@H]2N)=C(C)C=C=C1C(=C)C.
What is the InChIKey of (1S)-2-[3-(7-ethenylimino-3-methyl-6-prop-1-en-2-yl-1-azacyclohepta-2,4,5-trien-2-yl)but-3-enyl]-2-propyl-1,3-dihydroinden-1-amine?
The InChIKey is HZAAGVQAEFZAQC-HSLSYKTRSA-N. The full InChI is InChI=1S/C28H35N3/c1-7-16-28(18-22-11-9-10-12-24(22)26(28)29)17-15-21(6)25-20(5)13-14-23(19(3)4)27(31-25)30-8-2/h8-13,26H,2-3,6-7,15-18,29H2,1,4-5H3,(H,30,31)/t26-,28?/m1/s1.
What are the key properties of (1S)-2-[3-(7-ethenylimino-3-methyl-6-prop-1-en-2-yl-1-azacyclohepta-2,4,5-trien-2-yl)but-3-enyl]-2-propyl-1,3-dihydroinden-1-amine?
(1S)-2-[3-(7-ethenylimino-3-methyl-6-prop-1-en-2-yl-1-azacyclohepta-2,4,5-trien-2-yl)but-3-enyl]-2-propyl-1,3-dihydroinden-1-amine has a molecular weight of 413.61 g/mol, XLogP of 6.44, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[3-(7-ethenylimino-3-methyl-6-prop-1-en-2-yl-1-azacyclohepta-2,4,5-trien-2-yl)but-3-enyl]-2-propyl-1,3-dihydroinden-1-amine is sourced from PubChem (CID 176536616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).