ethyl N-(3-benzamido-6-diazo-4-methoxycyclohexa-1,3-dien-1-yl)-N-methylcarbamate

C18H20N4O4 — CID 20573943

IUPACethyl N-(3-benzamido-6-diazo-4-methoxycyclohexa-1,3-dien-1-yl)-N-methylcarbamate
SMILESCCOC(=O)N(C)C1=CC(NC(=O)c2ccccc2)=C(OC)CC1=[N+]=[N-]
InChIInChI=1S/C18H20N4O4/c1-4-26-18(24)22(2)15-10-14(16(25-3)11-13(15)21-19)20-17(23)12-8-6-5-7-9-12/h5-10H,4,11H2,1-3H3,(H,20,23)
InChIKeySXANUCLAZCOLPK-UHFFFAOYSA-N
MW356.38 g/mol
LogP2.32
Rot. Bonds5

About ethyl N-(3-benzamido-6-diazo-4-methoxycyclohexa-1,3-dien-1-yl)-N-methylcarbamate

ethyl N-(3-benzamido-6-diazo-4-methoxycyclohexa-1,3-dien-1-yl)-N-methylcarbamate (PubChem CID 20573943) has the molecular formula C18H20N4O4 and a molecular weight of 356.38 g/mol. Its IUPAC name is ethyl N-(3-benzamido-6-diazo-4-methoxycyclohexa-1,3-dien-1-yl)-N-methylcarbamate.

Molecular Properties

Compound Nameethyl N-(3-benzamido-6-diazo-4-methoxycyclohexa-1,3-dien-1-yl)-N-methylcarbamate
PubChem CID20573943
Molecular FormulaC18H20N4O4
Molecular Weight356.38 g/mol
Exact Mass356.15
IUPAC Nameethyl N-(3-benzamido-6-diazo-4-methoxycyclohexa-1,3-dien-1-yl)-N-methylcarbamate
SMILESCCOC(=O)N(C)C1=CC(NC(=O)c2ccccc2)=C(OC)CC1=[N+]=[N-]
InChIInChI=1S/C18H20N4O4/c1-4-26-18(24)22(2)15-10-14(16(25-3)11-13(15)21-19)20-17(23)12-8-6-5-7-9-12/h5-10H,4,11H2,1-3H3,(H,20,23)
InChIKeySXANUCLAZCOLPK-UHFFFAOYSA-N
XLogP2.32
TPSA104.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

N-(2-chloro-4-diazo-5-methoxycyclohexa-1,5-dien-1-yl)benzamide
CID 154425223
N-(4-diazo-2,5-dipropoxycyclohexa-1,5-dien-1-yl)-4-methylbenzamide
CID 139703273
ethyl 4-(4-benzamido-2,5-dimethoxyanilino)-4-oxobutanoate
CID 9087779
N-(4-ethoxy-3,5-dimethylphenyl)benzamide
CID 13343221
diethyl 3-benzamido-6-methylbenzene-1,2-dicarboxylate
CID 86070957
N-(4-benzamido-2,5-diethoxyphenyl)benzamide
CID 1147279
ethyl 4-benzamido-3-chlorobenzoate
CID 28634288
ethyl 2-(2-benzoylhydrazinyl)propanoate
CID 19432092
[ethoxycarbonyl(propyl)amino] benzoate
CID 91465918
4-N-(2-ethoxyphenyl)benzene-1,4-dicarboxamide
CID 30843274
ethyl 2-[[3-[(2-ethoxycarbonylphenyl)carbamoyl]benzoyl]amino]benzoate
CID 4013454
methyl (2S)-2-benzamidopropanoate
CID 6364617

Frequently Asked Questions

What is the IUPAC name of ethyl N-(3-benzamido-6-diazo-4-methoxycyclohexa-1,3-dien-1-yl)-N-methylcarbamate?
The IUPAC name of ethyl N-(3-benzamido-6-diazo-4-methoxycyclohexa-1,3-dien-1-yl)-N-methylcarbamate (CID 20573943) is ethyl N-(3-benzamido-6-diazo-4-methoxycyclohexa-1,3-dien-1-yl)-N-methylcarbamate.
What is the SMILES notation for ethyl N-(3-benzamido-6-diazo-4-methoxycyclohexa-1,3-dien-1-yl)-N-methylcarbamate?
The canonical SMILES for ethyl N-(3-benzamido-6-diazo-4-methoxycyclohexa-1,3-dien-1-yl)-N-methylcarbamate is CCOC(=O)N(C)C1=CC(NC(=O)c2ccccc2)=C(OC)CC1=[N+]=[N-].
What is the InChIKey of ethyl N-(3-benzamido-6-diazo-4-methoxycyclohexa-1,3-dien-1-yl)-N-methylcarbamate?
The InChIKey is SXANUCLAZCOLPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O4/c1-4-26-18(24)22(2)15-10-14(16(25-3)11-13(15)21-19)20-17(23)12-8-6-5-7-9-12/h5-10H,4,11H2,1-3H3,(H,20,23).
What are the key properties of ethyl N-(3-benzamido-6-diazo-4-methoxycyclohexa-1,3-dien-1-yl)-N-methylcarbamate?
ethyl N-(3-benzamido-6-diazo-4-methoxycyclohexa-1,3-dien-1-yl)-N-methylcarbamate has a molecular weight of 356.38 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(3-benzamido-6-diazo-4-methoxycyclohexa-1,3-dien-1-yl)-N-methylcarbamate is sourced from PubChem (CID 20573943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).