N'-[(Z)-[4-(2-amino-2-oxoethoxy)-3-bromophenyl]methylideneamino]-N-(2-methoxyethyl)oxamide

C14H17BrN4O5 — CID 8990255

IUPACN'-[(Z)-[4-(2-amino-2-oxoethoxy)-3-bromophenyl]methylideneamino]-N-(2-methoxyethyl)oxamide
SMILESCOCCNC(=O)C(=O)N/N=C\c1ccc(OCC(N)=O)c(Br)c1
InChIInChI=1S/C14H17BrN4O5/c1-23-5-4-17-13(21)14(22)19-18-7-9-2-3-11(10(15)6-9)24-8-12(16)20/h2-3,6-7H,4-5,8H2,1H3,(H2,16,20)(H,17,21)(H,19,22)/b18-7-
InChIKeyTUGWDERIZQORIP-WSVATBPTSA-N
MW401.22 g/mol
LogP-0.47
Rot. Bonds8

About N'-[(Z)-[4-(2-amino-2-oxoethoxy)-3-bromophenyl]methylideneamino]-N-(2-methoxyethyl)oxamide

N'-[(Z)-[4-(2-amino-2-oxoethoxy)-3-bromophenyl]methylideneamino]-N-(2-methoxyethyl)oxamide (PubChem CID 8990255) has the molecular formula C14H17BrN4O5 and a molecular weight of 401.22 g/mol. Its IUPAC name is N'-[(Z)-[4-(2-amino-2-oxoethoxy)-3-bromophenyl]methylideneamino]-N-(2-methoxyethyl)oxamide.

Molecular Properties

Compound NameN'-[(Z)-[4-(2-amino-2-oxoethoxy)-3-bromophenyl]methylideneamino]-N-(2-methoxyethyl)oxamide
PubChem CID8990255
Molecular FormulaC14H17BrN4O5
Molecular Weight401.22 g/mol
Exact Mass400.04
IUPAC NameN'-[(Z)-[4-(2-amino-2-oxoethoxy)-3-bromophenyl]methylideneamino]-N-(2-methoxyethyl)oxamide
SMILESCOCCNC(=O)C(=O)N/N=C\c1ccc(OCC(N)=O)c(Br)c1
InChIInChI=1S/C14H17BrN4O5/c1-23-5-4-17-13(21)14(22)19-18-7-9-2-3-11(10(15)6-9)24-8-12(16)20/h2-3,6-7H,4-5,8H2,1H3,(H2,16,20)(H,17,21)(H,19,22)/b18-7-
InChIKeyTUGWDERIZQORIP-WSVATBPTSA-N
XLogP-0.47
TPSA132.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.22
LogP ≤ 5-0.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[(Z)-(3-bromo-4-propoxyphenyl)methylideneamino]-N-(2-methoxyethyl)oxamide
CID 8988980
N'-[(Z)-[4-(2-amino-2-oxoethoxy)-3-bromophenyl]methylideneamino]-N-(2-methylpropyl)oxamide
CID 8990262
N'-[(Z)-[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-N-(3-methoxypropyl)oxamide
CID 6368334
N'-[(Z)-[2-(2-amino-2-oxoethoxy)-5-bromophenyl]methylideneamino]-N-ethyloxamide
CID 8990212
N'-[(Z)-[4-(2-amino-2-oxoethoxy)-3-chlorophenyl]methylideneamino]-N-(3-propan-2-yloxypropyl)oxamide
CID 8990254
N'-[(Z)-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-N-prop-2-enyloxamide
CID 8990276
N'-[(Z)-[4-(2-amino-2-oxoethoxy)-3-chlorophenyl]methylideneamino]-N-methyloxamide
CID 8990228
N'-[(Z)-(3-bromo-4-ethoxyphenyl)methylideneamino]-N-prop-2-enyloxamide
CID 8931683
N'-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-N-prop-2-enyloxamide
CID 8900453
N-(2-methoxyethyl)-N'-[(Z)-(4-propoxyphenyl)methylideneamino]oxamide
CID 8988888
methyl 2-[2-bromo-4-[(Z)-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 6041109
N'-[(Z)-[3-ethoxy-4-[2-(2-ethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methoxyethyl)oxamide
CID 126170575

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-[4-(2-amino-2-oxoethoxy)-3-bromophenyl]methylideneamino]-N-(2-methoxyethyl)oxamide?
The IUPAC name of N'-[(Z)-[4-(2-amino-2-oxoethoxy)-3-bromophenyl]methylideneamino]-N-(2-methoxyethyl)oxamide (CID 8990255) is N'-[(Z)-[4-(2-amino-2-oxoethoxy)-3-bromophenyl]methylideneamino]-N-(2-methoxyethyl)oxamide.
What is the SMILES notation for N'-[(Z)-[4-(2-amino-2-oxoethoxy)-3-bromophenyl]methylideneamino]-N-(2-methoxyethyl)oxamide?
The canonical SMILES for N'-[(Z)-[4-(2-amino-2-oxoethoxy)-3-bromophenyl]methylideneamino]-N-(2-methoxyethyl)oxamide is COCCNC(=O)C(=O)N/N=C\c1ccc(OCC(N)=O)c(Br)c1.
What is the InChIKey of N'-[(Z)-[4-(2-amino-2-oxoethoxy)-3-bromophenyl]methylideneamino]-N-(2-methoxyethyl)oxamide?
The InChIKey is TUGWDERIZQORIP-WSVATBPTSA-N. The full InChI is InChI=1S/C14H17BrN4O5/c1-23-5-4-17-13(21)14(22)19-18-7-9-2-3-11(10(15)6-9)24-8-12(16)20/h2-3,6-7H,4-5,8H2,1H3,(H2,16,20)(H,17,21)(H,19,22)/b18-7-.
What are the key properties of N'-[(Z)-[4-(2-amino-2-oxoethoxy)-3-bromophenyl]methylideneamino]-N-(2-methoxyethyl)oxamide?
N'-[(Z)-[4-(2-amino-2-oxoethoxy)-3-bromophenyl]methylideneamino]-N-(2-methoxyethyl)oxamide has a molecular weight of 401.22 g/mol, XLogP of -0.47, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-[4-(2-amino-2-oxoethoxy)-3-bromophenyl]methylideneamino]-N-(2-methoxyethyl)oxamide is sourced from PubChem (CID 8990255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).