benzyl 2-[[1-methyl-4-[1-(prop-1-en-2-ylamino)ethenyl]cyclohexa-2,4-dien-1-yl]amino]-2-oxoacetate

C21H24N2O3 — CID 135225403

IUPACbenzyl 2-[[1-methyl-4-[1-(prop-1-en-2-ylamino)ethenyl]cyclohexa-2,4-dien-1-yl]amino]-2-oxoacetate
SMILESC=C(C)NC(=C)C1=CCC(C)(NC(=O)C(=O)OCc2ccccc2)C=C1
InChIInChI=1S/C21H24N2O3/c1-15(2)22-16(3)18-10-12-21(4,13-11-18)23-19(24)20(25)26-14-17-8-6-5-7-9-17/h5-12,22H,1,3,13-14H2,2,4H3,(H,23,24)
InChIKeyBTBQXPCGZSTFLG-UHFFFAOYSA-N
MW352.43 g/mol
LogP3.13
Rot. Bonds6

About benzyl 2-[[1-methyl-4-[1-(prop-1-en-2-ylamino)ethenyl]cyclohexa-2,4-dien-1-yl]amino]-2-oxoacetate

benzyl 2-[[1-methyl-4-[1-(prop-1-en-2-ylamino)ethenyl]cyclohexa-2,4-dien-1-yl]amino]-2-oxoacetate (PubChem CID 135225403) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is benzyl 2-[[1-methyl-4-[1-(prop-1-en-2-ylamino)ethenyl]cyclohexa-2,4-dien-1-yl]amino]-2-oxoacetate.

Molecular Properties

Compound Namebenzyl 2-[[1-methyl-4-[1-(prop-1-en-2-ylamino)ethenyl]cyclohexa-2,4-dien-1-yl]amino]-2-oxoacetate
PubChem CID135225403
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Namebenzyl 2-[[1-methyl-4-[1-(prop-1-en-2-ylamino)ethenyl]cyclohexa-2,4-dien-1-yl]amino]-2-oxoacetate
SMILESC=C(C)NC(=C)C1=CCC(C)(NC(=O)C(=O)OCc2ccccc2)C=C1
InChIInChI=1S/C21H24N2O3/c1-15(2)22-16(3)18-10-12-21(4,13-11-18)23-19(24)20(25)26-14-17-8-6-5-7-9-17/h5-12,22H,1,3,13-14H2,2,4H3,(H,23,24)
InChIKeyBTBQXPCGZSTFLG-UHFFFAOYSA-N
XLogP3.13
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[1-methyl-4-[1-(prop-1-en-2-ylamino)ethenyl]cyclohexa-2,4-dien-1-yl]amino]-2-oxoacetate?
The IUPAC name of benzyl 2-[[1-methyl-4-[1-(prop-1-en-2-ylamino)ethenyl]cyclohexa-2,4-dien-1-yl]amino]-2-oxoacetate (CID 135225403) is benzyl 2-[[1-methyl-4-[1-(prop-1-en-2-ylamino)ethenyl]cyclohexa-2,4-dien-1-yl]amino]-2-oxoacetate.
What is the SMILES notation for benzyl 2-[[1-methyl-4-[1-(prop-1-en-2-ylamino)ethenyl]cyclohexa-2,4-dien-1-yl]amino]-2-oxoacetate?
The canonical SMILES for benzyl 2-[[1-methyl-4-[1-(prop-1-en-2-ylamino)ethenyl]cyclohexa-2,4-dien-1-yl]amino]-2-oxoacetate is C=C(C)NC(=C)C1=CCC(C)(NC(=O)C(=O)OCc2ccccc2)C=C1.
What is the InChIKey of benzyl 2-[[1-methyl-4-[1-(prop-1-en-2-ylamino)ethenyl]cyclohexa-2,4-dien-1-yl]amino]-2-oxoacetate?
The InChIKey is BTBQXPCGZSTFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-15(2)22-16(3)18-10-12-21(4,13-11-18)23-19(24)20(25)26-14-17-8-6-5-7-9-17/h5-12,22H,1,3,13-14H2,2,4H3,(H,23,24).
What are the key properties of benzyl 2-[[1-methyl-4-[1-(prop-1-en-2-ylamino)ethenyl]cyclohexa-2,4-dien-1-yl]amino]-2-oxoacetate?
benzyl 2-[[1-methyl-4-[1-(prop-1-en-2-ylamino)ethenyl]cyclohexa-2,4-dien-1-yl]amino]-2-oxoacetate has a molecular weight of 352.43 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[1-methyl-4-[1-(prop-1-en-2-ylamino)ethenyl]cyclohexa-2,4-dien-1-yl]amino]-2-oxoacetate is sourced from PubChem (CID 135225403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).