(Z,4E)-5-[5-[[[(2R)-butan-2-yl]amino]methyl]-2-methylphenyl]imino-4-(dimethylaminomethylidene)-2,6-dimethyloct-2-enal

C25H39N3O — CID 138642478

IUPAC(Z,4E)-5-[5-[[[(2R)-butan-2-yl]amino]methyl]-2-methylphenyl]imino-4-(dimethylaminomethylidene)-2,6-dimethyloct-2-enal
SMILESCCC(C)C(=N\c1cc(CN[C@H](C)CC)ccc1C)/C(/C=C(/C)C=O)=C/N(C)C
InChIInChI=1S/C25H39N3O/c1-9-19(4)25(23(16-28(7)8)13-18(3)17-29)27-24-14-22(12-11-20(24)5)15-26-21(6)10-2/h11-14,16-17,19,21,26H,9-10,15H2,1-8H3/b18-13-,23-16+,27-25+/t19?,21-/m1/s1
InChIKeyVDGVKOBWIAQGMM-WRBMOXNISA-N
MW397.61 g/mol
LogP5.59
Rot. Bonds11

About (Z,4E)-5-[5-[[[(2R)-butan-2-yl]amino]methyl]-2-methylphenyl]imino-4-(dimethylaminomethylidene)-2,6-dimethyloct-2-enal

(Z,4E)-5-[5-[[[(2R)-butan-2-yl]amino]methyl]-2-methylphenyl]imino-4-(dimethylaminomethylidene)-2,6-dimethyloct-2-enal (PubChem CID 138642478) has the molecular formula C25H39N3O and a molecular weight of 397.61 g/mol. Its IUPAC name is (Z,4E)-5-[5-[[[(2R)-butan-2-yl]amino]methyl]-2-methylphenyl]imino-4-(dimethylaminomethylidene)-2,6-dimethyloct-2-enal.

Molecular Properties

Compound Name(Z,4E)-5-[5-[[[(2R)-butan-2-yl]amino]methyl]-2-methylphenyl]imino-4-(dimethylaminomethylidene)-2,6-dimethyloct-2-enal
PubChem CID138642478
Molecular FormulaC25H39N3O
Molecular Weight397.61 g/mol
Exact Mass397.31
IUPAC Name(Z,4E)-5-[5-[[[(2R)-butan-2-yl]amino]methyl]-2-methylphenyl]imino-4-(dimethylaminomethylidene)-2,6-dimethyloct-2-enal
SMILESCCC(C)C(=N\c1cc(CN[C@H](C)CC)ccc1C)/C(/C=C(/C)C=O)=C/N(C)C
InChIInChI=1S/C25H39N3O/c1-9-19(4)25(23(16-28(7)8)13-18(3)17-29)27-24-14-22(12-11-20(24)5)15-26-21(6)10-2/h11-14,16-17,19,21,26H,9-10,15H2,1-8H3/b18-13-,23-16+,27-25+/t19?,21-/m1/s1
InChIKeyVDGVKOBWIAQGMM-WRBMOXNISA-N
XLogP5.59
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.61
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z,4E)-5-[5-[[[(2R)-butan-2-yl]amino]methyl]-2-methylphenyl]imino-4-(dimethylaminomethylidene)-2,6-dimethyloct-2-enal?
The IUPAC name of (Z,4E)-5-[5-[[[(2R)-butan-2-yl]amino]methyl]-2-methylphenyl]imino-4-(dimethylaminomethylidene)-2,6-dimethyloct-2-enal (CID 138642478) is (Z,4E)-5-[5-[[[(2R)-butan-2-yl]amino]methyl]-2-methylphenyl]imino-4-(dimethylaminomethylidene)-2,6-dimethyloct-2-enal.
What is the SMILES notation for (Z,4E)-5-[5-[[[(2R)-butan-2-yl]amino]methyl]-2-methylphenyl]imino-4-(dimethylaminomethylidene)-2,6-dimethyloct-2-enal?
The canonical SMILES for (Z,4E)-5-[5-[[[(2R)-butan-2-yl]amino]methyl]-2-methylphenyl]imino-4-(dimethylaminomethylidene)-2,6-dimethyloct-2-enal is CCC(C)C(=N\c1cc(CN[C@H](C)CC)ccc1C)/C(/C=C(/C)C=O)=C/N(C)C.
What is the InChIKey of (Z,4E)-5-[5-[[[(2R)-butan-2-yl]amino]methyl]-2-methylphenyl]imino-4-(dimethylaminomethylidene)-2,6-dimethyloct-2-enal?
The InChIKey is VDGVKOBWIAQGMM-WRBMOXNISA-N. The full InChI is InChI=1S/C25H39N3O/c1-9-19(4)25(23(16-28(7)8)13-18(3)17-29)27-24-14-22(12-11-20(24)5)15-26-21(6)10-2/h11-14,16-17,19,21,26H,9-10,15H2,1-8H3/b18-13-,23-16+,27-25+/t19?,21-/m1/s1.
What are the key properties of (Z,4E)-5-[5-[[[(2R)-butan-2-yl]amino]methyl]-2-methylphenyl]imino-4-(dimethylaminomethylidene)-2,6-dimethyloct-2-enal?
(Z,4E)-5-[5-[[[(2R)-butan-2-yl]amino]methyl]-2-methylphenyl]imino-4-(dimethylaminomethylidene)-2,6-dimethyloct-2-enal has a molecular weight of 397.61 g/mol, XLogP of 5.59, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,4E)-5-[5-[[[(2R)-butan-2-yl]amino]methyl]-2-methylphenyl]imino-4-(dimethylaminomethylidene)-2,6-dimethyloct-2-enal is sourced from PubChem (CID 138642478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).