4-[(1Z)-2-methyl-1-(methylhydrazinylidene)propan-2-yl]-2-[2-[[(3E,5E)-6-methyl-7-(1-methylpiperidin-4-yl)hepta-1,3,5-trien-3-yl]amino]prop-2-enyl]aniline

C28H43N5 — CID 153337110

IUPAC4-[(1Z)-2-methyl-1-(methylhydrazinylidene)propan-2-yl]-2-[2-[[(3E,5E)-6-methyl-7-(1-methylpiperidin-4-yl)hepta-1,3,5-trien-3-yl]amino]prop-2-enyl]aniline
SMILESC=C/C(=C\C=C(/C)CC1CCN(C)CC1)NC(=C)Cc1cc(C(C)(C)/C=N\NC)ccc1N
InChIInChI=1S/C28H43N5/c1-8-26(11-9-21(2)17-23-13-15-33(7)16-14-23)32-22(3)18-24-19-25(10-12-27(24)29)28(4,5)20-31-30-6/h8-12,19-20,23,30,32H,1,3,13-18,29H2,2,4-7H3/b21-9+,26-11+,31-20-
InChIKeyLXZAAQTWGGJPRD-PKPONBORSA-N
MW449.69 g/mol
LogP5.15
Rot. Bonds11

About 4-[(1Z)-2-methyl-1-(methylhydrazinylidene)propan-2-yl]-2-[2-[[(3E,5E)-6-methyl-7-(1-methylpiperidin-4-yl)hepta-1,3,5-trien-3-yl]amino]prop-2-enyl]aniline

4-[(1Z)-2-methyl-1-(methylhydrazinylidene)propan-2-yl]-2-[2-[[(3E,5E)-6-methyl-7-(1-methylpiperidin-4-yl)hepta-1,3,5-trien-3-yl]amino]prop-2-enyl]aniline (PubChem CID 153337110) has the molecular formula C28H43N5 and a molecular weight of 449.69 g/mol. Its IUPAC name is 4-[(1Z)-2-methyl-1-(methylhydrazinylidene)propan-2-yl]-2-[2-[[(3E,5E)-6-methyl-7-(1-methylpiperidin-4-yl)hepta-1,3,5-trien-3-yl]amino]prop-2-enyl]aniline.

Molecular Properties

Compound Name4-[(1Z)-2-methyl-1-(methylhydrazinylidene)propan-2-yl]-2-[2-[[(3E,5E)-6-methyl-7-(1-methylpiperidin-4-yl)hepta-1,3,5-trien-3-yl]amino]prop-2-enyl]aniline
PubChem CID153337110
Molecular FormulaC28H43N5
Molecular Weight449.69 g/mol
Exact Mass449.35
IUPAC Name4-[(1Z)-2-methyl-1-(methylhydrazinylidene)propan-2-yl]-2-[2-[[(3E,5E)-6-methyl-7-(1-methylpiperidin-4-yl)hepta-1,3,5-trien-3-yl]amino]prop-2-enyl]aniline
SMILESC=C/C(=C\C=C(/C)CC1CCN(C)CC1)NC(=C)Cc1cc(C(C)(C)/C=N\NC)ccc1N
InChIInChI=1S/C28H43N5/c1-8-26(11-9-21(2)17-23-13-15-33(7)16-14-23)32-22(3)18-24-19-25(10-12-27(24)29)28(4,5)20-31-30-6/h8-12,19-20,23,30,32H,1,3,13-18,29H2,2,4-7H3/b21-9+,26-11+,31-20-
InChIKeyLXZAAQTWGGJPRD-PKPONBORSA-N
XLogP5.15
TPSA65.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.69
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

6-[(E)-but-2-en-2-yl]-3-fluoro-2-[(4-piperidin-3-ylphenyl)iminomethyl]aniline
CID 146557047
2-(1-Aminoethenyl)-6-[[3-fluoro-4-(3-methylpiperidin-3-yl)phenyl]iminomethyl]aniline
CID 166763605
4-[1-(2,2-dimethylhydrazinyl)-2,2,5-trimethylhexan-3-yl]-N-(4-fluorophenyl)-2-methanimidoylaniline
CID 143670872
(3E,5E)-N-[3-[3-fluoro-5-[(1Z)-2-methyl-1-(methylhydrazinylidene)propan-2-yl]phenyl]prop-1-en-2-yl]-6-methyl-7-(1-methylpiperidin-4-yl)hepta-1,3,5-trien-3-amine
CID 153337096
2-Methyl-4-(1-methyl-4-piperidinyl)benzenamine
CID 49760670
N-(2,4-ditert-butylphenyl)-1-methylpiperidin-4-amine
CID 59709421
11-piperidin-4-yl-5H-benzo[d][1,2]benzodiazepine
CID 68128505
2-(Cyclopenten-1-yl)-4-piperidin-4-ylaniline
CID 68436164
2-(Cyclohexen-1-yl)-4-piperidin-4-ylaniline
CID 68436185
2-(4-Methylcyclohexen-1-yl)-4-piperidin-4-ylaniline
CID 68504341
2-(Cyclohepten-1-yl)-4-piperidin-4-ylaniline
CID 68535170
2-(4,4-Dimethylcyclohexen-1-yl)-4-piperidin-4-ylaniline
CID 68535466

Frequently Asked Questions

What is the IUPAC name of 4-[(1Z)-2-methyl-1-(methylhydrazinylidene)propan-2-yl]-2-[2-[[(3E,5E)-6-methyl-7-(1-methylpiperidin-4-yl)hepta-1,3,5-trien-3-yl]amino]prop-2-enyl]aniline?
The IUPAC name of 4-[(1Z)-2-methyl-1-(methylhydrazinylidene)propan-2-yl]-2-[2-[[(3E,5E)-6-methyl-7-(1-methylpiperidin-4-yl)hepta-1,3,5-trien-3-yl]amino]prop-2-enyl]aniline (CID 153337110) is 4-[(1Z)-2-methyl-1-(methylhydrazinylidene)propan-2-yl]-2-[2-[[(3E,5E)-6-methyl-7-(1-methylpiperidin-4-yl)hepta-1,3,5-trien-3-yl]amino]prop-2-enyl]aniline.
What is the SMILES notation for 4-[(1Z)-2-methyl-1-(methylhydrazinylidene)propan-2-yl]-2-[2-[[(3E,5E)-6-methyl-7-(1-methylpiperidin-4-yl)hepta-1,3,5-trien-3-yl]amino]prop-2-enyl]aniline?
The canonical SMILES for 4-[(1Z)-2-methyl-1-(methylhydrazinylidene)propan-2-yl]-2-[2-[[(3E,5E)-6-methyl-7-(1-methylpiperidin-4-yl)hepta-1,3,5-trien-3-yl]amino]prop-2-enyl]aniline is C=C/C(=C\C=C(/C)CC1CCN(C)CC1)NC(=C)Cc1cc(C(C)(C)/C=N\NC)ccc1N.
What is the InChIKey of 4-[(1Z)-2-methyl-1-(methylhydrazinylidene)propan-2-yl]-2-[2-[[(3E,5E)-6-methyl-7-(1-methylpiperidin-4-yl)hepta-1,3,5-trien-3-yl]amino]prop-2-enyl]aniline?
The InChIKey is LXZAAQTWGGJPRD-PKPONBORSA-N. The full InChI is InChI=1S/C28H43N5/c1-8-26(11-9-21(2)17-23-13-15-33(7)16-14-23)32-22(3)18-24-19-25(10-12-27(24)29)28(4,5)20-31-30-6/h8-12,19-20,23,30,32H,1,3,13-18,29H2,2,4-7H3/b21-9+,26-11+,31-20-.
What are the key properties of 4-[(1Z)-2-methyl-1-(methylhydrazinylidene)propan-2-yl]-2-[2-[[(3E,5E)-6-methyl-7-(1-methylpiperidin-4-yl)hepta-1,3,5-trien-3-yl]amino]prop-2-enyl]aniline?
4-[(1Z)-2-methyl-1-(methylhydrazinylidene)propan-2-yl]-2-[2-[[(3E,5E)-6-methyl-7-(1-methylpiperidin-4-yl)hepta-1,3,5-trien-3-yl]amino]prop-2-enyl]aniline has a molecular weight of 449.69 g/mol, XLogP of 5.15, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1Z)-2-methyl-1-(methylhydrazinylidene)propan-2-yl]-2-[2-[[(3E,5E)-6-methyl-7-(1-methylpiperidin-4-yl)hepta-1,3,5-trien-3-yl]amino]prop-2-enyl]aniline is sourced from PubChem (CID 153337110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).