1-[(E)-but-2-en-2-yl]-7-methyl-N-propan-2-yl-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]dec-3-en-4-amine

C25H40N4O — CID 143398390

IUPAC1-[(E)-but-2-en-2-yl]-7-methyl-N-propan-2-yl-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]dec-3-en-4-amine
SMILESC/C=C(\C)N1CN=C(NC(C)C)C12CCN(Cc1cccc(OC(C)C)c1)C(C)C2
InChIInChI=1S/C25H40N4O/c1-8-20(6)29-17-26-24(27-18(2)3)25(29)12-13-28(21(7)15-25)16-22-10-9-11-23(14-22)30-19(4)5/h8-11,14,18-19,21H,12-13,15-17H2,1-7H3,(H,26,27)/b20-8+
InChIKeyPCOYHFQEPWJQML-DNTJNYDQSA-N
MW412.62 g/mol
LogP4.79
Rot. Bonds6

About 1-[(E)-but-2-en-2-yl]-7-methyl-N-propan-2-yl-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]dec-3-en-4-amine

1-[(E)-but-2-en-2-yl]-7-methyl-N-propan-2-yl-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]dec-3-en-4-amine (PubChem CID 143398390) has the molecular formula C25H40N4O and a molecular weight of 412.62 g/mol. Its IUPAC name is 1-[(E)-but-2-en-2-yl]-7-methyl-N-propan-2-yl-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]dec-3-en-4-amine.

Molecular Properties

Compound Name1-[(E)-but-2-en-2-yl]-7-methyl-N-propan-2-yl-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]dec-3-en-4-amine
PubChem CID143398390
Molecular FormulaC25H40N4O
Molecular Weight412.62 g/mol
Exact Mass412.32
IUPAC Name1-[(E)-but-2-en-2-yl]-7-methyl-N-propan-2-yl-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]dec-3-en-4-amine
SMILESC/C=C(\C)N1CN=C(NC(C)C)C12CCN(Cc1cccc(OC(C)C)c1)C(C)C2
InChIInChI=1S/C25H40N4O/c1-8-20(6)29-17-26-24(27-18(2)3)25(29)12-13-28(21(7)15-25)16-22-10-9-11-23(14-22)30-19(4)5/h8-11,14,18-19,21H,12-13,15-17H2,1-7H3,(H,26,27)/b20-8+
InChIKeyPCOYHFQEPWJQML-DNTJNYDQSA-N
XLogP4.79
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.62
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(E)-but-2-en-2-yl]-7-methyl-N-propan-2-yl-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]dec-3-en-4-amine with MolForge

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Related Compounds

(5R,7S)-3-fluoro-1-(3-fluorophenyl)-7-methyl-8-[(3-propan-2-yloxyphenyl)methyl]-1,8-diazaspiro[4.5]decan-2-one;formic acid
CID 46207945
N-[2-[1-(3-fluorophenyl)-7-methyl-2,4-dioxo-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-3-yl]ethyl]benzamide
CID 24938276
(5R,7S)-3-fluoro-1-(3-fluorophenyl)-7-methyl-8-[(3-propan-2-yloxyphenyl)methyl]-1,8-diazaspiro[4.5]decan-2-one
CID 46207946
(5R,7S)-4-cyclohexylimino-1-(3-fluorophenyl)-7-methyl-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one
CID 135497885
(5R,7S)-7-methyl-1-(6-methyl-2-pyridinyl)-8-[(3-propan-2-yloxyphenyl)methyl]-1,8-diazaspiro[4.5]dec-3-en-2-one
CID 67406675
(7S)-4-cyclohexylimino-1-(3-fluorophenyl)-3,7-dimethyl-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one
CID 66790225
(2'S,7R)-2'-methyl-6-(3-methylphenyl)-2-propan-2-yl-1'-[(3-propan-2-yloxyphenyl)methyl]spiro[imidazo[1,2-c]imidazole-7,4'-piperidine]-5-one
CID 71263086
(7S)-1-(3-fluorophenyl)-7-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 24938029
(5R,7S)-1-(3-fluorophenyl)-7-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 59590294
(5R,7S)-1-(3-fluorophenyl)-7-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 59590287
N-methyl-1-[1-[(3-propan-2-yloxyphenyl)methyl]pyrrolidin-2-yl]methanamine;hydrochloride
CID 119928485
N-methyl-1-[1-[(3-propan-2-yloxyphenyl)methyl]piperidin-2-yl]methanamine
CID 63249708

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-but-2-en-2-yl]-7-methyl-N-propan-2-yl-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]dec-3-en-4-amine?
The IUPAC name of 1-[(E)-but-2-en-2-yl]-7-methyl-N-propan-2-yl-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]dec-3-en-4-amine (CID 143398390) is 1-[(E)-but-2-en-2-yl]-7-methyl-N-propan-2-yl-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]dec-3-en-4-amine.
What is the SMILES notation for 1-[(E)-but-2-en-2-yl]-7-methyl-N-propan-2-yl-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]dec-3-en-4-amine?
The canonical SMILES for 1-[(E)-but-2-en-2-yl]-7-methyl-N-propan-2-yl-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]dec-3-en-4-amine is C/C=C(\C)N1CN=C(NC(C)C)C12CCN(Cc1cccc(OC(C)C)c1)C(C)C2.
What is the InChIKey of 1-[(E)-but-2-en-2-yl]-7-methyl-N-propan-2-yl-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]dec-3-en-4-amine?
The InChIKey is PCOYHFQEPWJQML-DNTJNYDQSA-N. The full InChI is InChI=1S/C25H40N4O/c1-8-20(6)29-17-26-24(27-18(2)3)25(29)12-13-28(21(7)15-25)16-22-10-9-11-23(14-22)30-19(4)5/h8-11,14,18-19,21H,12-13,15-17H2,1-7H3,(H,26,27)/b20-8+.
What are the key properties of 1-[(E)-but-2-en-2-yl]-7-methyl-N-propan-2-yl-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]dec-3-en-4-amine?
1-[(E)-but-2-en-2-yl]-7-methyl-N-propan-2-yl-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]dec-3-en-4-amine has a molecular weight of 412.62 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-but-2-en-2-yl]-7-methyl-N-propan-2-yl-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]dec-3-en-4-amine is sourced from PubChem (CID 143398390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).