acetylene;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

C30H45N5 — CID 153337109

IUPACacetylene;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
SMILESC#C.C=C/C(=C\C=C(/C)CC1CCN(C)CC1)NC(=C)Cc1cc(C(C)(C)/C=N\NC)ccc1N
InChIInChI=1S/C28H43N5.C2H2/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;1-2/h8-12,19-20,23,30,32H,1,3,13-18,29H2,2,4-7H3;1-2H/b21-9+,26-11+,31-20-;
InChIKeyYOMWQPYEHNALMJ-BTTPGPKGSA-N
MW475.73 g/mol
LogP5.39
Rot. Bonds11

About acetylene;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

acetylene;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 153337109) has the molecular formula C30H45N5 and a molecular weight of 475.73 g/mol. Its IUPAC name is acetylene;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 Nameacetylene;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 CID153337109
Molecular FormulaC30H45N5
Molecular Weight475.73 g/mol
Exact Mass475.37
IUPAC Nameacetylene;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
SMILESC#C.C=C/C(=C\C=C(/C)CC1CCN(C)CC1)NC(=C)Cc1cc(C(C)(C)/C=N\NC)ccc1N
InChIInChI=1S/C28H43N5.C2H2/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;1-2/h8-12,19-20,23,30,32H,1,3,13-18,29H2,2,4-7H3;1-2H/b21-9+,26-11+,31-20-;
InChIKeyYOMWQPYEHNALMJ-BTTPGPKGSA-N
XLogP5.39
TPSA65.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.73
LogP ≤ 55.39
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze acetylene;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 with MolForge

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Related Compounds

(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-(4,4-Dimethylcyclohexen-1-yl)-4-piperidin-4-ylaniline
CID 68535466
2-[(E,4Z)-1-amino-2-ethenyl-4-piperazin-1-yliminobut-2-enyl]-4-(2-methylpropyl)aniline
CID 132194246
4-amino-N'-(methylamino)-3-[3-(3-piperidin-1-ylpropyl)benzenecarboximidoyl]benzenecarboximidamide
CID 142208973
ethane;N-ethyl-2-[1-(ethylamino)butan-2-yl]-N,4-dimethylaniline;propan-1-imine;prop-1-ene
CID 143634173
2-Methanimidoyl-4-(1-methylpiperidin-4-yl)aniline
CID 143780957
2-Methanimidoyl-4-piperidin-4-ylaniline
CID 144872679
6-(2,4-dimethyl-3H-pyrazol-4-yl)-3-phenyl-1,2,3,4-tetrahydroquinoline
CID 145091227
2-methyl-4-[(E)-piperazin-1-yliminomethyl]aniline
CID 146321422
2-Tert-butyl-4-[1-[(3,5-ditert-butylcyclohexa-1,5-dien-1-yl)amino]-2-methylpropan-2-yl]aniline
CID 146332937
acetylene;(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 153337095
N-[2,6-dimethyl-4-[(E,4E)-4-(4-methylidene-1H-pyrazol-5-ylidene)but-2-en-2-yl]phenyl]-1-piperidin-4-ylethanimine
CID 153383332

Frequently Asked Questions

What is the IUPAC name of acetylene;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 acetylene;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 153337109) is acetylene;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 acetylene;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 acetylene;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=C(/C)CC1CCN(C)CC1)NC(=C)Cc1cc(C(C)(C)/C=N\NC)ccc1N.
What is the InChIKey of acetylene;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 YOMWQPYEHNALMJ-BTTPGPKGSA-N. The full InChI is InChI=1S/C28H43N5.C2H2/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;1-2/h8-12,19-20,23,30,32H,1,3,13-18,29H2,2,4-7H3;1-2H/b21-9+,26-11+,31-20-;.
What are the key properties of acetylene;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?
acetylene;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 475.73 g/mol, XLogP of 5.39, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;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 153337109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).