ethyl 2-[[(2E,4Z)-2-methylhepta-2,4,6-trienyl]-(pyridin-2-ylmethyl)amino]acetate

C18H24N2O2 — CID 142301368

IUPACethyl 2-[[(2E,4Z)-2-methylhepta-2,4,6-trienyl]-(pyridin-2-ylmethyl)amino]acetate
SMILESC=C/C=C\C=C(/C)CN(CC(=O)OCC)Cc1ccccn1
InChIInChI=1S/C18H24N2O2/c1-4-6-7-10-16(3)13-20(15-18(21)22-5-2)14-17-11-8-9-12-19-17/h4,6-12H,1,5,13-15H2,2-3H3/b7-6-,16-10+
InChIKeySXJSYTSXLVRSMQ-XVRBRGRQSA-N
MW300.40 g/mol
LogP3.14
Rot. Bonds9

About ethyl 2-[[(2E,4Z)-2-methylhepta-2,4,6-trienyl]-(pyridin-2-ylmethyl)amino]acetate

ethyl 2-[[(2E,4Z)-2-methylhepta-2,4,6-trienyl]-(pyridin-2-ylmethyl)amino]acetate (PubChem CID 142301368) has the molecular formula C18H24N2O2 and a molecular weight of 300.40 g/mol. Its IUPAC name is ethyl 2-[[(2E,4Z)-2-methylhepta-2,4,6-trienyl]-(pyridin-2-ylmethyl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(2E,4Z)-2-methylhepta-2,4,6-trienyl]-(pyridin-2-ylmethyl)amino]acetate
PubChem CID142301368
Molecular FormulaC18H24N2O2
Molecular Weight300.40 g/mol
Exact Mass300.18
IUPAC Nameethyl 2-[[(2E,4Z)-2-methylhepta-2,4,6-trienyl]-(pyridin-2-ylmethyl)amino]acetate
SMILESC=C/C=C\C=C(/C)CN(CC(=O)OCC)Cc1ccccn1
InChIInChI=1S/C18H24N2O2/c1-4-6-7-10-16(3)13-20(15-18(21)22-5-2)14-17-11-8-9-12-19-17/h4,6-12H,1,5,13-15H2,2-3H3/b7-6-,16-10+
InChIKeySXJSYTSXLVRSMQ-XVRBRGRQSA-N
XLogP3.14
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2E,4Z)-2-methyl-N,N-bis(pyridin-2-ylmethyl)hepta-2,4,6-trien-1-amine
CID 142289230
2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]acetate;ethyl 2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]acetate
CID 160612270
ethyl 2-[methyl-(2-pyridin-2-ylacetyl)amino]acetate
CID 55003377
ethyl 3-[methyl(pyridin-2-ylmethyl)amino]-3-oxopropanoate
CID 115138599
ethyl 4-[ethyl(pyridin-2-ylmethyl)amino]-3-hydroxybutanoate
CID 82769148
ethyl 2-[(2,3,4,5,6-pentamethylphenyl)sulfonyl-(pyridin-2-ylmethyl)amino]acetate
CID 3288655
ethyl 2-[4-[[(Z)-2-amino-3-[bis(pyridin-2-ylmethyl)amino]prop-1-enyl]amino]phenyl]acetate
CID 134274909
N'-[(3Z)-3-methylhexa-3,5-dienyl]-N'-(pyridin-2-ylmethyl)butane-1,4-diamine
CID 142954194
acetic acid;2-[bis(pyridin-2-ylmethyl)amino]acetic acid
CID 162118901
N-(1,2-dihydropyridin-2-ylmethyl)-N-[(E,2E)-2-ethylidenehept-3-enyl]-N'-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]-N'-(pyridin-2-ylmethyl)ethane-1,2-diamine
CID 172578940
ethyl 2-[methyl(2-pyridin-2-ylethylsulfonyl)amino]acetate
CID 55008366
copper;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine
CID 130339696

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2E,4Z)-2-methylhepta-2,4,6-trienyl]-(pyridin-2-ylmethyl)amino]acetate?
The IUPAC name of ethyl 2-[[(2E,4Z)-2-methylhepta-2,4,6-trienyl]-(pyridin-2-ylmethyl)amino]acetate (CID 142301368) is ethyl 2-[[(2E,4Z)-2-methylhepta-2,4,6-trienyl]-(pyridin-2-ylmethyl)amino]acetate.
What is the SMILES notation for ethyl 2-[[(2E,4Z)-2-methylhepta-2,4,6-trienyl]-(pyridin-2-ylmethyl)amino]acetate?
The canonical SMILES for ethyl 2-[[(2E,4Z)-2-methylhepta-2,4,6-trienyl]-(pyridin-2-ylmethyl)amino]acetate is C=C/C=C\C=C(/C)CN(CC(=O)OCC)Cc1ccccn1.
What is the InChIKey of ethyl 2-[[(2E,4Z)-2-methylhepta-2,4,6-trienyl]-(pyridin-2-ylmethyl)amino]acetate?
The InChIKey is SXJSYTSXLVRSMQ-XVRBRGRQSA-N. The full InChI is InChI=1S/C18H24N2O2/c1-4-6-7-10-16(3)13-20(15-18(21)22-5-2)14-17-11-8-9-12-19-17/h4,6-12H,1,5,13-15H2,2-3H3/b7-6-,16-10+.
What are the key properties of ethyl 2-[[(2E,4Z)-2-methylhepta-2,4,6-trienyl]-(pyridin-2-ylmethyl)amino]acetate?
ethyl 2-[[(2E,4Z)-2-methylhepta-2,4,6-trienyl]-(pyridin-2-ylmethyl)amino]acetate has a molecular weight of 300.40 g/mol, XLogP of 3.14, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2E,4Z)-2-methylhepta-2,4,6-trienyl]-(pyridin-2-ylmethyl)amino]acetate is sourced from PubChem (CID 142301368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).