(3Z)-2,3-dimethylhexa-1,3-diene;ethane;N-[(2Z,4Z)-3-[1-[(2S)-2-[N-methyl-C-(2-methylprop-1-enyl)carbonimidoyl]piperidin-1-yl]ethenyl]hexa-2,4-dien-2-yl]acetamide

C31H53N3O — CID 145014634

IUPAC(3Z)-2,3-dimethylhexa-1,3-diene;ethane;N-[(2Z,4Z)-3-[1-[(2S)-2-[N-methyl-C-(2-methylprop-1-enyl)carbonimidoyl]piperidin-1-yl]ethenyl]hexa-2,4-dien-2-yl]acetamide
SMILESC=C(C(/C=C\C)=C(/C)NC(C)=O)N1CCCC[C@H]1/C(C=C(C)C)=N/C.C=C(C)/C(C)=C\CC.CC
InChIInChI=1S/C21H33N3O.C8H14.C2H6/c1-8-11-19(16(4)23-18(6)25)17(5)24-13-10-9-12-21(24)20(22-7)14-15(2)3;1-5-6-8(4)7(2)3;1-2/h8,11,14,21H,5,9-10,12-13H2,1-4,6-7H3,(H,23,25);6H,2,5H2,1,3-4H3;1-2H3/b11-8-,19-16-,22-20+;8-6-;/t21-;;/m0../s1
InChIKeyQNNVDPMPASZIDF-CVBVEOENSA-N
MW483.79 g/mol
LogP8.32
Rot. Bonds8

About (3Z)-2,3-dimethylhexa-1,3-diene;ethane;N-[(2Z,4Z)-3-[1-[(2S)-2-[N-methyl-C-(2-methylprop-1-enyl)carbonimidoyl]piperidin-1-yl]ethenyl]hexa-2,4-dien-2-yl]acetamide

(3Z)-2,3-dimethylhexa-1,3-diene;ethane;N-[(2Z,4Z)-3-[1-[(2S)-2-[N-methyl-C-(2-methylprop-1-enyl)carbonimidoyl]piperidin-1-yl]ethenyl]hexa-2,4-dien-2-yl]acetamide (PubChem CID 145014634) has the molecular formula C31H53N3O and a molecular weight of 483.79 g/mol. Its IUPAC name is (3Z)-2,3-dimethylhexa-1,3-diene;ethane;N-[(2Z,4Z)-3-[1-[(2S)-2-[N-methyl-C-(2-methylprop-1-enyl)carbonimidoyl]piperidin-1-yl]ethenyl]hexa-2,4-dien-2-yl]acetamide.

Molecular Properties

Compound Name(3Z)-2,3-dimethylhexa-1,3-diene;ethane;N-[(2Z,4Z)-3-[1-[(2S)-2-[N-methyl-C-(2-methylprop-1-enyl)carbonimidoyl]piperidin-1-yl]ethenyl]hexa-2,4-dien-2-yl]acetamide
PubChem CID145014634
Molecular FormulaC31H53N3O
Molecular Weight483.79 g/mol
Exact Mass483.42
IUPAC Name(3Z)-2,3-dimethylhexa-1,3-diene;ethane;N-[(2Z,4Z)-3-[1-[(2S)-2-[N-methyl-C-(2-methylprop-1-enyl)carbonimidoyl]piperidin-1-yl]ethenyl]hexa-2,4-dien-2-yl]acetamide
SMILESC=C(C(/C=C\C)=C(/C)NC(C)=O)N1CCCC[C@H]1/C(C=C(C)C)=N/C.C=C(C)/C(C)=C\CC.CC
InChIInChI=1S/C21H33N3O.C8H14.C2H6/c1-8-11-19(16(4)23-18(6)25)17(5)24-13-10-9-12-21(24)20(22-7)14-15(2)3;1-5-6-8(4)7(2)3;1-2/h8,11,14,21H,5,9-10,12-13H2,1-4,6-7H3,(H,23,25);6H,2,5H2,1,3-4H3;1-2H3/b11-8-,19-16-,22-20+;8-6-;/t21-;;/m0../s1
InChIKeyQNNVDPMPASZIDF-CVBVEOENSA-N
XLogP8.32
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.79
LogP ≤ 58.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[[(4E)-5-[(2,6-dimethylpiperidin-4-yl)-ethylamino]-4-methyl-3-methylidenehepta-4,6-dien-2-ylidene]amino]methyl]-N-ethyl-3-methylbut-2-enamide
CID 123674323
N-[1-[(1E,8Z)-6-[[(3E)-6-[[4-(but-1-en-2-ylamino)-5-methylcyclohepta-2,4,6-trien-1-yl]methylamino]-3-methyl-5-prop-1-en-2-yliminohepta-1,3,6-trien-2-yl]amino]-3,7-dimethylidenecyclonona-1,8-dien-1-yl]ethenyl]propanamide;ethane;2-methylprop-1-ene
CID 143347038
CID 145014665
CID 145014665
N-[2-[3-[[(1S,3Z)-3-ethylidene-2-methyliminocyclohexyl]-methylamino]-2-(methylamino)propyl]-3-methylcyclohexa-2,4-dien-1-yl]acetamide
CID 169603661
N-[1-[(1E,8Z)-6-[[(3E)-6-[[4-(but-1-en-2-ylamino)-5-methylcyclohepta-2,4,6-trien-1-yl]methylamino]-3-methyl-5-prop-1-en-2-yliminohepta-1,3,6-trien-2-yl]amino]-3,7-dimethylidenecyclonona-1,8-dien-1-yl]ethenyl]propanamide
CID 143347039
N-[(2Z,4Z)-3-[1-[(2S)-2-[N-methyl-C-(2-methylprop-1-enyl)carbonimidoyl]piperidin-1-yl]ethenyl]hexa-2,4-dien-2-yl]acetamide
CID 145014635
CID 145014666
CID 145014666
N-[(1Z,3E,5Z,7E)-8-methyl-3-(methylamino)-6-methylidene-5-(2-methyliminoethylidene)-9-(2-methylpiperidin-1-yl)nona-1,3,7-trienyl]acetamide
CID 177353064

Frequently Asked Questions

What is the IUPAC name of (3Z)-2,3-dimethylhexa-1,3-diene;ethane;N-[(2Z,4Z)-3-[1-[(2S)-2-[N-methyl-C-(2-methylprop-1-enyl)carbonimidoyl]piperidin-1-yl]ethenyl]hexa-2,4-dien-2-yl]acetamide?
The IUPAC name of (3Z)-2,3-dimethylhexa-1,3-diene;ethane;N-[(2Z,4Z)-3-[1-[(2S)-2-[N-methyl-C-(2-methylprop-1-enyl)carbonimidoyl]piperidin-1-yl]ethenyl]hexa-2,4-dien-2-yl]acetamide (CID 145014634) is (3Z)-2,3-dimethylhexa-1,3-diene;ethane;N-[(2Z,4Z)-3-[1-[(2S)-2-[N-methyl-C-(2-methylprop-1-enyl)carbonimidoyl]piperidin-1-yl]ethenyl]hexa-2,4-dien-2-yl]acetamide.
What is the SMILES notation for (3Z)-2,3-dimethylhexa-1,3-diene;ethane;N-[(2Z,4Z)-3-[1-[(2S)-2-[N-methyl-C-(2-methylprop-1-enyl)carbonimidoyl]piperidin-1-yl]ethenyl]hexa-2,4-dien-2-yl]acetamide?
The canonical SMILES for (3Z)-2,3-dimethylhexa-1,3-diene;ethane;N-[(2Z,4Z)-3-[1-[(2S)-2-[N-methyl-C-(2-methylprop-1-enyl)carbonimidoyl]piperidin-1-yl]ethenyl]hexa-2,4-dien-2-yl]acetamide is C=C(C(/C=C\C)=C(/C)NC(C)=O)N1CCCC[C@H]1/C(C=C(C)C)=N/C.C=C(C)/C(C)=C\CC.CC.
What is the InChIKey of (3Z)-2,3-dimethylhexa-1,3-diene;ethane;N-[(2Z,4Z)-3-[1-[(2S)-2-[N-methyl-C-(2-methylprop-1-enyl)carbonimidoyl]piperidin-1-yl]ethenyl]hexa-2,4-dien-2-yl]acetamide?
The InChIKey is QNNVDPMPASZIDF-CVBVEOENSA-N. The full InChI is InChI=1S/C21H33N3O.C8H14.C2H6/c1-8-11-19(16(4)23-18(6)25)17(5)24-13-10-9-12-21(24)20(22-7)14-15(2)3;1-5-6-8(4)7(2)3;1-2/h8,11,14,21H,5,9-10,12-13H2,1-4,6-7H3,(H,23,25);6H,2,5H2,1,3-4H3;1-2H3/b11-8-,19-16-,22-20+;8-6-;/t21-;;/m0../s1.
What are the key properties of (3Z)-2,3-dimethylhexa-1,3-diene;ethane;N-[(2Z,4Z)-3-[1-[(2S)-2-[N-methyl-C-(2-methylprop-1-enyl)carbonimidoyl]piperidin-1-yl]ethenyl]hexa-2,4-dien-2-yl]acetamide?
(3Z)-2,3-dimethylhexa-1,3-diene;ethane;N-[(2Z,4Z)-3-[1-[(2S)-2-[N-methyl-C-(2-methylprop-1-enyl)carbonimidoyl]piperidin-1-yl]ethenyl]hexa-2,4-dien-2-yl]acetamide has a molecular weight of 483.79 g/mol, XLogP of 8.32, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-2,3-dimethylhexa-1,3-diene;ethane;N-[(2Z,4Z)-3-[1-[(2S)-2-[N-methyl-C-(2-methylprop-1-enyl)carbonimidoyl]piperidin-1-yl]ethenyl]hexa-2,4-dien-2-yl]acetamide is sourced from PubChem (CID 145014634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).