4-[[5-[(3,3-dimethylcyclopentyl)methyl]-2-ethenylphenyl]methyl-methylamino]-5-(methylamino)hex-5-enal

C25H38N2O — CID 170103159

IUPAC4-[[5-[(3,3-dimethylcyclopentyl)methyl]-2-ethenylphenyl]methyl-methylamino]-5-(methylamino)hex-5-enal
SMILESC=Cc1ccc(CC2CCC(C)(C)C2)cc1CN(C)C(CCC=O)C(=C)NC
InChIInChI=1S/C25H38N2O/c1-7-22-11-10-20(15-21-12-13-25(3,4)17-21)16-23(22)18-27(6)24(9-8-14-28)19(2)26-5/h7,10-11,14,16,21,24,26H,1-2,8-9,12-13,15,17-18H2,3-6H3
InChIKeyAPQIPTJTLFVAGU-UHFFFAOYSA-N
MW382.59 g/mol
LogP5.21
Rot. Bonds11

About 4-[[5-[(3,3-dimethylcyclopentyl)methyl]-2-ethenylphenyl]methyl-methylamino]-5-(methylamino)hex-5-enal

4-[[5-[(3,3-dimethylcyclopentyl)methyl]-2-ethenylphenyl]methyl-methylamino]-5-(methylamino)hex-5-enal (PubChem CID 170103159) has the molecular formula C25H38N2O and a molecular weight of 382.59 g/mol. Its IUPAC name is 4-[[5-[(3,3-dimethylcyclopentyl)methyl]-2-ethenylphenyl]methyl-methylamino]-5-(methylamino)hex-5-enal.

Molecular Properties

Compound Name4-[[5-[(3,3-dimethylcyclopentyl)methyl]-2-ethenylphenyl]methyl-methylamino]-5-(methylamino)hex-5-enal
PubChem CID170103159
Molecular FormulaC25H38N2O
Molecular Weight382.59 g/mol
Exact Mass382.30
IUPAC Name4-[[5-[(3,3-dimethylcyclopentyl)methyl]-2-ethenylphenyl]methyl-methylamino]-5-(methylamino)hex-5-enal
SMILESC=Cc1ccc(CC2CCC(C)(C)C2)cc1CN(C)C(CCC=O)C(=C)NC
InChIInChI=1S/C25H38N2O/c1-7-22-11-10-20(15-21-12-13-25(3,4)17-21)16-23(22)18-27(6)24(9-8-14-28)19(2)26-5/h7,10-11,14,16,21,24,26H,1-2,8-9,12-13,15,17-18H2,3-6H3
InChIKeyAPQIPTJTLFVAGU-UHFFFAOYSA-N
XLogP5.21
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.59
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(3,3-dimethylcyclopentyl)methyl]-2-ethenylphenyl]methyl-methylamino]-5-(methylamino)hex-5-enal?
The IUPAC name of 4-[[5-[(3,3-dimethylcyclopentyl)methyl]-2-ethenylphenyl]methyl-methylamino]-5-(methylamino)hex-5-enal (CID 170103159) is 4-[[5-[(3,3-dimethylcyclopentyl)methyl]-2-ethenylphenyl]methyl-methylamino]-5-(methylamino)hex-5-enal.
What is the SMILES notation for 4-[[5-[(3,3-dimethylcyclopentyl)methyl]-2-ethenylphenyl]methyl-methylamino]-5-(methylamino)hex-5-enal?
The canonical SMILES for 4-[[5-[(3,3-dimethylcyclopentyl)methyl]-2-ethenylphenyl]methyl-methylamino]-5-(methylamino)hex-5-enal is C=Cc1ccc(CC2CCC(C)(C)C2)cc1CN(C)C(CCC=O)C(=C)NC.
What is the InChIKey of 4-[[5-[(3,3-dimethylcyclopentyl)methyl]-2-ethenylphenyl]methyl-methylamino]-5-(methylamino)hex-5-enal?
The InChIKey is APQIPTJTLFVAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N2O/c1-7-22-11-10-20(15-21-12-13-25(3,4)17-21)16-23(22)18-27(6)24(9-8-14-28)19(2)26-5/h7,10-11,14,16,21,24,26H,1-2,8-9,12-13,15,17-18H2,3-6H3.
What are the key properties of 4-[[5-[(3,3-dimethylcyclopentyl)methyl]-2-ethenylphenyl]methyl-methylamino]-5-(methylamino)hex-5-enal?
4-[[5-[(3,3-dimethylcyclopentyl)methyl]-2-ethenylphenyl]methyl-methylamino]-5-(methylamino)hex-5-enal has a molecular weight of 382.59 g/mol, XLogP of 5.21, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(3,3-dimethylcyclopentyl)methyl]-2-ethenylphenyl]methyl-methylamino]-5-(methylamino)hex-5-enal is sourced from PubChem (CID 170103159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).