2-[[(Z)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-(carboxymethyl)amino]acetic acid

C16H21N3O8 — CID 110507039

IUPAC2-[[(Z)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-(carboxymethyl)amino]acetic acid
SMILESCCCCOc1c(OC)cc(/C=N\N(CC(=O)O)CC(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C16H21N3O8/c1-3-4-5-27-16-12(19(24)25)6-11(7-13(16)26-2)8-17-18(9-14(20)21)10-15(22)23/h6-8H,3-5,9-10H2,1-2H3,(H,20,21)(H,22,23)/b17-8-
InChIKeyMQQIRUQGAWZYBU-IUXPMGMMSA-N
MW383.36 g/mol
LogP1.59
Rot. Bonds12

About 2-[[(Z)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-(carboxymethyl)amino]acetic acid

2-[[(Z)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-(carboxymethyl)amino]acetic acid (PubChem CID 110507039) has the molecular formula C16H21N3O8 and a molecular weight of 383.36 g/mol. Its IUPAC name is 2-[[(Z)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-(carboxymethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[(Z)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-(carboxymethyl)amino]acetic acid
PubChem CID110507039
Molecular FormulaC16H21N3O8
Molecular Weight383.36 g/mol
Exact Mass383.13
IUPAC Name2-[[(Z)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-(carboxymethyl)amino]acetic acid
SMILESCCCCOc1c(OC)cc(/C=N\N(CC(=O)O)CC(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C16H21N3O8/c1-3-4-5-27-16-12(19(24)25)6-11(7-13(16)26-2)8-17-18(9-14(20)21)10-15(22)23/h6-8H,3-5,9-10H2,1-2H3,(H,20,21)(H,22,23)/b17-8-
InChIKeyMQQIRUQGAWZYBU-IUXPMGMMSA-N
XLogP1.59
TPSA151.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.36
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[carboxymethyl-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]amino]acetic acid
CID 136786717
N-[(E)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-methoxyaniline
CID 110508970
N-[(Z)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-phenylacetamide
CID 110515301
N-[(Z)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-hydroxybenzamide
CID 110509500
2-[(Z)-(3-methoxy-5-nitro-4-pentoxyphenyl)methylideneamino]guanidine
CID 110537469
N-[(E)-(4-hexoxy-3-methoxy-5-nitrophenyl)methylideneamino]pentanamide
CID 110506861
N-[(E)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-methylaniline
CID 110505489
1-[(E)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-ethylthiourea
CID 110508698
6-[(2E)-2-[(4-butoxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]pyridine-3-carboxylic acid
CID 110505736
2-amino-N-[(Z)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-ethyl-1,3-thiazole-5-carboxamide
CID 110511371
N-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]aniline
CID 110504876
1-[(Z)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-(3-chlorophenyl)urea
CID 110531249

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-(carboxymethyl)amino]acetic acid?
The IUPAC name of 2-[[(Z)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-(carboxymethyl)amino]acetic acid (CID 110507039) is 2-[[(Z)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-(carboxymethyl)amino]acetic acid.
What is the SMILES notation for 2-[[(Z)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-(carboxymethyl)amino]acetic acid?
The canonical SMILES for 2-[[(Z)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-(carboxymethyl)amino]acetic acid is CCCCOc1c(OC)cc(/C=N\N(CC(=O)O)CC(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 2-[[(Z)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-(carboxymethyl)amino]acetic acid?
The InChIKey is MQQIRUQGAWZYBU-IUXPMGMMSA-N. The full InChI is InChI=1S/C16H21N3O8/c1-3-4-5-27-16-12(19(24)25)6-11(7-13(16)26-2)8-17-18(9-14(20)21)10-15(22)23/h6-8H,3-5,9-10H2,1-2H3,(H,20,21)(H,22,23)/b17-8-.
What are the key properties of 2-[[(Z)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-(carboxymethyl)amino]acetic acid?
2-[[(Z)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-(carboxymethyl)amino]acetic acid has a molecular weight of 383.36 g/mol, XLogP of 1.59, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-(carboxymethyl)amino]acetic acid is sourced from PubChem (CID 110507039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).