methyl (2E,4Z)-6-[[1-(2-methoxyphenyl)cyclopentyl]methylamino]-2-methyl-5-(methylideneamino)-6-oxohexa-2,4-dienoate

C22H28N2O4 — CID 137429800

IUPACmethyl (2E,4Z)-6-[[1-(2-methoxyphenyl)cyclopentyl]methylamino]-2-methyl-5-(methylideneamino)-6-oxohexa-2,4-dienoate
SMILESC=N/C(=C\C=C(/C)C(=O)OC)C(=O)NCC1(c2ccccc2OC)CCCC1
InChIInChI=1S/C22H28N2O4/c1-16(21(26)28-4)11-12-18(23-2)20(25)24-15-22(13-7-8-14-22)17-9-5-6-10-19(17)27-3/h5-6,9-12H,2,7-8,13-15H2,1,3-4H3,(H,24,25)/b16-11+,18-12-
InChIKeyXZCJORGLJXOVBK-JASSCNTNSA-N
MW384.48 g/mol
LogP3.33
Rot. Bonds8

About methyl (2E,4Z)-6-[[1-(2-methoxyphenyl)cyclopentyl]methylamino]-2-methyl-5-(methylideneamino)-6-oxohexa-2,4-dienoate

methyl (2E,4Z)-6-[[1-(2-methoxyphenyl)cyclopentyl]methylamino]-2-methyl-5-(methylideneamino)-6-oxohexa-2,4-dienoate (PubChem CID 137429800) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is methyl (2E,4Z)-6-[[1-(2-methoxyphenyl)cyclopentyl]methylamino]-2-methyl-5-(methylideneamino)-6-oxohexa-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2E,4Z)-6-[[1-(2-methoxyphenyl)cyclopentyl]methylamino]-2-methyl-5-(methylideneamino)-6-oxohexa-2,4-dienoate
PubChem CID137429800
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Namemethyl (2E,4Z)-6-[[1-(2-methoxyphenyl)cyclopentyl]methylamino]-2-methyl-5-(methylideneamino)-6-oxohexa-2,4-dienoate
SMILESC=N/C(=C\C=C(/C)C(=O)OC)C(=O)NCC1(c2ccccc2OC)CCCC1
InChIInChI=1S/C22H28N2O4/c1-16(21(26)28-4)11-12-18(23-2)20(25)24-15-22(13-7-8-14-22)17-9-5-6-10-19(17)27-3/h5-6,9-12H,2,7-8,13-15H2,1,3-4H3,(H,24,25)/b16-11+,18-12-
InChIKeyXZCJORGLJXOVBK-JASSCNTNSA-N
XLogP3.33
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-[[1-(2-methoxyphenyl)cyclobutyl]methyl]-2-oxopropanamide
CID 110478355
methyl N-[[1-(2-methoxyphenyl)cyclobutyl]methyl]carbamate
CID 110477745
N-[[1-(2-methoxyphenyl)cyclobutyl]methyl]propanamide
CID 110441312
1,1-diethyl-3-[[1-(2-methoxyphenyl)cyclopentyl]methyl]urea
CID 110445118
1-[[1-(2-methoxyphenyl)cyclobutyl]methyl]-3-phenylurea
CID 110446753
2-(2-methoxyphenyl)-N-[[1-(2-methoxyphenyl)cyclobutyl]methyl]acetamide
CID 110446469
2-fluoro-N-[[1-(2-methoxyphenyl)cyclobutyl]methyl]benzamide
CID 110444105
N-[[1-(2-methoxyphenyl)cyclopentyl]methyl]pyridine-4-carboxamide
CID 110444850
methyl (E)-4-[[4-(2-methoxyphenyl)oxan-4-yl]methylamino]-4-oxobut-2-enoate
CID 146099557
2-amino-N-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-3-methylpentanamide
CID 119747072
2-(4-aminophenyl)-N-[[1-(2-methoxyphenyl)cyclopentyl]methyl]acetamide;hydrochloride
CID 119747038
4-(aminomethyl)-N-[[1-(2-methoxyphenyl)cyclopentyl]methyl]oxane-4-carboxamide;hydrochloride
CID 120927497

Frequently Asked Questions

What is the IUPAC name of methyl (2E,4Z)-6-[[1-(2-methoxyphenyl)cyclopentyl]methylamino]-2-methyl-5-(methylideneamino)-6-oxohexa-2,4-dienoate?
The IUPAC name of methyl (2E,4Z)-6-[[1-(2-methoxyphenyl)cyclopentyl]methylamino]-2-methyl-5-(methylideneamino)-6-oxohexa-2,4-dienoate (CID 137429800) is methyl (2E,4Z)-6-[[1-(2-methoxyphenyl)cyclopentyl]methylamino]-2-methyl-5-(methylideneamino)-6-oxohexa-2,4-dienoate.
What is the SMILES notation for methyl (2E,4Z)-6-[[1-(2-methoxyphenyl)cyclopentyl]methylamino]-2-methyl-5-(methylideneamino)-6-oxohexa-2,4-dienoate?
The canonical SMILES for methyl (2E,4Z)-6-[[1-(2-methoxyphenyl)cyclopentyl]methylamino]-2-methyl-5-(methylideneamino)-6-oxohexa-2,4-dienoate is C=N/C(=C\C=C(/C)C(=O)OC)C(=O)NCC1(c2ccccc2OC)CCCC1.
What is the InChIKey of methyl (2E,4Z)-6-[[1-(2-methoxyphenyl)cyclopentyl]methylamino]-2-methyl-5-(methylideneamino)-6-oxohexa-2,4-dienoate?
The InChIKey is XZCJORGLJXOVBK-JASSCNTNSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-16(21(26)28-4)11-12-18(23-2)20(25)24-15-22(13-7-8-14-22)17-9-5-6-10-19(17)27-3/h5-6,9-12H,2,7-8,13-15H2,1,3-4H3,(H,24,25)/b16-11+,18-12-.
What are the key properties of methyl (2E,4Z)-6-[[1-(2-methoxyphenyl)cyclopentyl]methylamino]-2-methyl-5-(methylideneamino)-6-oxohexa-2,4-dienoate?
methyl (2E,4Z)-6-[[1-(2-methoxyphenyl)cyclopentyl]methylamino]-2-methyl-5-(methylideneamino)-6-oxohexa-2,4-dienoate has a molecular weight of 384.48 g/mol, XLogP of 3.33, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4Z)-6-[[1-(2-methoxyphenyl)cyclopentyl]methylamino]-2-methyl-5-(methylideneamino)-6-oxohexa-2,4-dienoate is sourced from PubChem (CID 137429800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).