acetaldehyde;ethane;3-[[2-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-pyridinyl]methyl]-2-methyl-N-[(6-methyl-3-pyridinyl)methyl]benzamide

C33H45N3O2 — CID 171634986

IUPACacetaldehyde;ethane;3-[[2-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-pyridinyl]methyl]-2-methyl-N-[(6-methyl-3-pyridinyl)methyl]benzamide
SMILESC/C=C\C(=C/C)c1cc(Cc2cccc(C(=O)NCc3ccc(C)nc3)c2C)ccn1.CC.CC.CC=O
InChIInChI=1S/C27H29N3O.C2H4O.2C2H6/c1-5-8-23(6-2)26-16-21(13-14-28-26)15-24-9-7-10-25(20(24)4)27(31)30-18-22-12-11-19(3)29-17-22;1-2-3;2*1-2/h5-14,16-17H,15,18H2,1-4H3,(H,30,31);2H,1H3;2*1-2H3/b8-5-,23-6+;;;
InChIKeyQUOOOOHOHMLZOS-DAGXSTOVSA-N
MW515.74 g/mol
LogP7.85
Rot. Bonds7

About acetaldehyde;ethane;3-[[2-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-pyridinyl]methyl]-2-methyl-N-[(6-methyl-3-pyridinyl)methyl]benzamide

acetaldehyde;ethane;3-[[2-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-pyridinyl]methyl]-2-methyl-N-[(6-methyl-3-pyridinyl)methyl]benzamide (PubChem CID 171634986) has the molecular formula C33H45N3O2 and a molecular weight of 515.74 g/mol. Its IUPAC name is acetaldehyde;ethane;3-[[2-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-pyridinyl]methyl]-2-methyl-N-[(6-methyl-3-pyridinyl)methyl]benzamide.

Molecular Properties

Compound Nameacetaldehyde;ethane;3-[[2-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-pyridinyl]methyl]-2-methyl-N-[(6-methyl-3-pyridinyl)methyl]benzamide
PubChem CID171634986
Molecular FormulaC33H45N3O2
Molecular Weight515.74 g/mol
Exact Mass515.35
IUPAC Nameacetaldehyde;ethane;3-[[2-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-pyridinyl]methyl]-2-methyl-N-[(6-methyl-3-pyridinyl)methyl]benzamide
SMILESC/C=C\C(=C/C)c1cc(Cc2cccc(C(=O)NCc3ccc(C)nc3)c2C)ccn1.CC.CC.CC=O
InChIInChI=1S/C27H29N3O.C2H4O.2C2H6/c1-5-8-23(6-2)26-16-21(13-14-28-26)15-24-9-7-10-25(20(24)4)27(31)30-18-22-12-11-19(3)29-17-22;1-2-3;2*1-2/h5-14,16-17H,15,18H2,1-4H3,(H,30,31);2H,1H3;2*1-2H3/b8-5-,23-6+;;;
InChIKeyQUOOOOHOHMLZOS-DAGXSTOVSA-N
XLogP7.85
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.74
LogP ≤ 57.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze acetaldehyde;ethane;3-[[2-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-pyridinyl]methyl]-2-methyl-N-[(6-methyl-3-pyridinyl)methyl]benzamide with MolForge

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Related Compounds

N-[(3,4-difluorophenyl)methyl]-3-[[2-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-pyridinyl]oxy]-2-methylbenzamide;ethane
CID 171634936
3-[(2-chloro-4-pyridinyl)methyl]-N-[(3,5-difluorophenyl)methyl]-2-methylbenzamide
CID 171634904
2,3-difluoro-N-[(6-methyl-3-pyridinyl)methyl]pyridine-4-carboxamide
CID 105381189
N-[(4-fluorophenyl)methyl]-2-methyl-3-[[2-[(E)-1-methyliminobut-2-en-2-yl]-4-pyridinyl]oxy]benzamide
CID 171635273
N-[(4-chlorophenyl)methyl]-2-methyl-3-[[2-[(E)-1-methyliminobut-2-en-2-yl]-4-pyridinyl]oxy]benzamide
CID 171634910
2,5-dihydroxy-N-[(6-methyl-3-pyridinyl)methyl]benzamide
CID 103892047
5-[[(3-chloro-2-methylbenzoyl)amino]methyl]pyridine-2-carboxylic acid
CID 107096018
N-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3-[[2-[(E)-1-methyliminobut-2-en-2-yl]-4-pyridinyl]oxy]benzamide;ethane
CID 171635688
N-[(Z)-1-[4-[(6-methyl-3-pyridinyl)methyl]-2-pyridinyl]prop-1-enyl]ethanimine
CID 170184580
5-(methylamino)-N-[(6-methyl-3-pyridinyl)methyl]pyrazine-2-carboxamide
CID 107375550
2-amino-4-bromo-N-[(6-methyl-3-pyridinyl)methyl]benzamide
CID 79721449
2-amino-5-chloro-N-[(6-methyl-3-pyridinyl)methyl]pyridine-4-carboxamide
CID 114923423

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;ethane;3-[[2-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-pyridinyl]methyl]-2-methyl-N-[(6-methyl-3-pyridinyl)methyl]benzamide?
The IUPAC name of acetaldehyde;ethane;3-[[2-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-pyridinyl]methyl]-2-methyl-N-[(6-methyl-3-pyridinyl)methyl]benzamide (CID 171634986) is acetaldehyde;ethane;3-[[2-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-pyridinyl]methyl]-2-methyl-N-[(6-methyl-3-pyridinyl)methyl]benzamide.
What is the SMILES notation for acetaldehyde;ethane;3-[[2-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-pyridinyl]methyl]-2-methyl-N-[(6-methyl-3-pyridinyl)methyl]benzamide?
The canonical SMILES for acetaldehyde;ethane;3-[[2-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-pyridinyl]methyl]-2-methyl-N-[(6-methyl-3-pyridinyl)methyl]benzamide is C/C=C\C(=C/C)c1cc(Cc2cccc(C(=O)NCc3ccc(C)nc3)c2C)ccn1.CC.CC.CC=O.
What is the InChIKey of acetaldehyde;ethane;3-[[2-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-pyridinyl]methyl]-2-methyl-N-[(6-methyl-3-pyridinyl)methyl]benzamide?
The InChIKey is QUOOOOHOHMLZOS-DAGXSTOVSA-N. The full InChI is InChI=1S/C27H29N3O.C2H4O.2C2H6/c1-5-8-23(6-2)26-16-21(13-14-28-26)15-24-9-7-10-25(20(24)4)27(31)30-18-22-12-11-19(3)29-17-22;1-2-3;2*1-2/h5-14,16-17H,15,18H2,1-4H3,(H,30,31);2H,1H3;2*1-2H3/b8-5-,23-6+;;;.
What are the key properties of acetaldehyde;ethane;3-[[2-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-pyridinyl]methyl]-2-methyl-N-[(6-methyl-3-pyridinyl)methyl]benzamide?
acetaldehyde;ethane;3-[[2-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-pyridinyl]methyl]-2-methyl-N-[(6-methyl-3-pyridinyl)methyl]benzamide has a molecular weight of 515.74 g/mol, XLogP of 7.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;ethane;3-[[2-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-pyridinyl]methyl]-2-methyl-N-[(6-methyl-3-pyridinyl)methyl]benzamide is sourced from PubChem (CID 171634986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).