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

C23H36N4O — CID 177353064

IUPACN-[(1Z,3E,5Z,7E)-8-methyl-3-(methylamino)-6-methylidene-5-(2-methyliminoethylidene)-9-(2-methylpiperidin-1-yl)nona-1,3,7-trienyl]acetamide
SMILESC=C(/C=C(\C)CN1CCCCC1C)C(/C=C(/C=C\NC(C)=O)NC)=C\C=N\C
InChIInChI=1S/C23H36N4O/c1-18(17-27-14-8-7-9-20(27)3)15-19(2)22(10-12-24-5)16-23(25-6)11-13-26-21(4)28/h10-13,15-16,20,25H,2,7-9,14,17H2,1,3-6H3,(H,26,28)/b13-11-,18-15+,22-10-,23-16+,24-12+
InChIKeyNMDYTJRIXUSXGA-YVXQDNRGSA-N
MW384.57 g/mol
LogP3.74
Rot. Bonds9

About 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

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 (PubChem CID 177353064) has the molecular formula C23H36N4O and a molecular weight of 384.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(1Z,3E,5Z,7E)-8-methyl-3-(methylamino)-6-methylidene-5-(2-methyliminoethylidene)-9-(2-methylpiperidin-1-yl)nona-1,3,7-trienyl]acetamide
PubChem CID177353064
Molecular FormulaC23H36N4O
Molecular Weight384.57 g/mol
Exact Mass384.29
IUPAC NameN-[(1Z,3E,5Z,7E)-8-methyl-3-(methylamino)-6-methylidene-5-(2-methyliminoethylidene)-9-(2-methylpiperidin-1-yl)nona-1,3,7-trienyl]acetamide
SMILESC=C(/C=C(\C)CN1CCCCC1C)C(/C=C(/C=C\NC(C)=O)NC)=C\C=N\C
InChIInChI=1S/C23H36N4O/c1-18(17-27-14-8-7-9-20(27)3)15-19(2)22(10-12-24-5)16-23(25-6)11-13-26-21(4)28/h10-13,15-16,20,25H,2,7-9,14,17H2,1,3-6H3,(H,26,28)/b13-11-,18-15+,22-10-,23-16+,24-12+
InChIKeyNMDYTJRIXUSXGA-YVXQDNRGSA-N
XLogP3.74
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.57
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5E)-5-[(Z)-3-amino-2-methylprop-2-enylidene]-6-methylidene-1-piperidin-4-ylpyrazin-2-one
CID 88962899
N-[(E)-1-[(4E)-4-[(Z)-2,3-diaminoprop-2-enylidene]piperidin-2-yl]pent-2-en-3-yl]-N-ethylpropanamide
CID 89164501
(2E,5Z)-1-[(3E,4Z)-3-(2-aminoprop-2-enylidene)-4-propylidenepiperidin-1-yl]-4-methyl-7-methyliminohepta-2,5-dien-1-one
CID 137427718
(2S)-2-amino-1-[4-[but-3-enyl-[2-[[(2Z)-4-methylpenta-2,4-dienylidene]amino]ethyl]amino]piperidin-1-yl]propan-1-one;ethane;(Z)-prop-1-en-1-amine
CID 142954106
(5E,7E,9E,10E)-9-[(Z)-1-[1-(4H-azepin-6-yl)butylamino]prop-1-enyl]imino-8-ethenyl-N-methyldodeca-5,7,10-trien-5-amine;N-ethylacetamide
CID 143056548
(2E,5Z)-1-[4-[[6-[[(1Z)-buta-1,3-dienyl]-ethylamino]-3-methylcyclohexa-1,5-dien-1-yl]amino]piperidin-1-yl]-2-methyl-4-methylidene-7-prop-2-enyliminohepta-2,5-dien-1-one;ethane
CID 144114215
(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
(E)-10-amino-2-[[(3E)-hexa-1,3,5-trien-3-yl]iminomethyl]-3-(methylideneamino)-N-(1-methylpiperidin-4-yl)dec-2-enamide;methanamine
CID 145287756
(Z)-5-amino-2-imino-N,N,4-trimethyl-5-[1-[(2E,5E)-4-methylidene-7-methylimino-5-[4-(oxomethylidene)-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-5-yl]-2-propylhepta-2,5-dienyl]-3,6-dihydro-2H-pyridin-4-yl]pent-3-enamide;ethane
CID 177353165
(2E,5Z)-1-[4-[[6-[[(1Z)-buta-1,3-dienyl]-ethylamino]-3-methylcyclohexa-1,5-dien-1-yl]amino]piperidin-1-yl]-2-methyl-4-methylidene-7-prop-2-enyliminohepta-2,5-dien-1-one
CID 144114216
N-cyclohexyl-2-[(1E,5E,7Z,9E)-7-ethylidenedodeca-1,5,9-trienyl]iminoacetamide
CID 144217115
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(/C=C(\C)CN1CCCCC1C)C(/C=C(/C=C\NC(C)=O)NC)=C\C=N\C.
What is the InChIKey of 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?
The InChIKey is NMDYTJRIXUSXGA-YVXQDNRGSA-N. The full InChI is InChI=1S/C23H36N4O/c1-18(17-27-14-8-7-9-20(27)3)15-19(2)22(10-12-24-5)16-23(25-6)11-13-26-21(4)28/h10-13,15-16,20,25H,2,7-9,14,17H2,1,3-6H3,(H,26,28)/b13-11-,18-15+,22-10-,23-16+,24-12+.
What are the key properties of 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?
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 has a molecular weight of 384.57 g/mol, XLogP of 3.74, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177353064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).