2-[carboxymethyl-[(Z)-(3-chloro-4-nonoxyphenyl)methylideneamino]amino]acetic acid

C20H29ClN2O5 — CID 110506998

IUPAC2-[carboxymethyl-[(Z)-(3-chloro-4-nonoxyphenyl)methylideneamino]amino]acetic acid
SMILESCCCCCCCCCOc1ccc(/C=N\N(CC(=O)O)CC(=O)O)cc1Cl
InChIInChI=1S/C20H29ClN2O5/c1-2-3-4-5-6-7-8-11-28-18-10-9-16(12-17(18)21)13-22-23(14-19(24)25)15-20(26)27/h9-10,12-13H,2-8,11,14-15H2,1H3,(H,24,25)(H,26,27)/b22-13-
InChIKeyPFBVBSOIDAPSKS-XKZIYDEJSA-N
MW412.91 g/mol
LogP4.27
Rot. Bonds15

About 2-[carboxymethyl-[(Z)-(3-chloro-4-nonoxyphenyl)methylideneamino]amino]acetic acid

2-[carboxymethyl-[(Z)-(3-chloro-4-nonoxyphenyl)methylideneamino]amino]acetic acid (PubChem CID 110506998) has the molecular formula C20H29ClN2O5 and a molecular weight of 412.91 g/mol. Its IUPAC name is 2-[carboxymethyl-[(Z)-(3-chloro-4-nonoxyphenyl)methylideneamino]amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl-[(Z)-(3-chloro-4-nonoxyphenyl)methylideneamino]amino]acetic acid
PubChem CID110506998
Molecular FormulaC20H29ClN2O5
Molecular Weight412.91 g/mol
Exact Mass412.18
IUPAC Name2-[carboxymethyl-[(Z)-(3-chloro-4-nonoxyphenyl)methylideneamino]amino]acetic acid
SMILESCCCCCCCCCOc1ccc(/C=N\N(CC(=O)O)CC(=O)O)cc1Cl
InChIInChI=1S/C20H29ClN2O5/c1-2-3-4-5-6-7-8-11-28-18-10-9-16(12-17(18)21)13-22-23(14-19(24)25)15-20(26)27/h9-10,12-13H,2-8,11,14-15H2,1H3,(H,24,25)(H,26,27)/b22-13-
InChIKeyPFBVBSOIDAPSKS-XKZIYDEJSA-N
XLogP4.27
TPSA99.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.91
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-chloro-4-nonoxyphenyl)methylideneamino]-2-(4-methoxyphenyl)acetamide
CID 110515391
3-chloro-4-dodecoxybenzoic acid;hydrochloride
CID 67895180
[(3-chloro-4-pentoxyphenyl)methylideneamino]thiourea
CID 168534419
1-[(E)-(3-chloro-4-nonoxyphenyl)methylideneamino]-3-ethylthiourea
CID 110508681
(E)-3-(3-chloro-4-pentoxyphenyl)-N-hydroxyprop-2-enamide
CID 125487424
3-chloro-N-[(E)-(3-chloro-4-nonoxyphenyl)methylideneamino]-4-methoxyaniline
CID 110505261
3-amino-N-[(Z)-(3-chloro-4-nonoxyphenyl)methylideneamino]benzamide
CID 110512173
1-(3-chloro-4-octoxyphenyl)ethanone
CID 55223026
3-chloro-4-dodecoxybenzamide
CID 172740881
[(Z)-(3-chloro-4-propoxyphenyl)methylideneamino]urea
CID 110540127
[2,4-dichloro-5-[4-[(3-chloro-4-octoxyphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(3-chloro-4-octoxyphenyl)iminomethyl]benzoate
CID 101153442
5-[(3-chloro-4-hexoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598183

Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-[(Z)-(3-chloro-4-nonoxyphenyl)methylideneamino]amino]acetic acid?
The IUPAC name of 2-[carboxymethyl-[(Z)-(3-chloro-4-nonoxyphenyl)methylideneamino]amino]acetic acid (CID 110506998) is 2-[carboxymethyl-[(Z)-(3-chloro-4-nonoxyphenyl)methylideneamino]amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl-[(Z)-(3-chloro-4-nonoxyphenyl)methylideneamino]amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl-[(Z)-(3-chloro-4-nonoxyphenyl)methylideneamino]amino]acetic acid is CCCCCCCCCOc1ccc(/C=N\N(CC(=O)O)CC(=O)O)cc1Cl.
What is the InChIKey of 2-[carboxymethyl-[(Z)-(3-chloro-4-nonoxyphenyl)methylideneamino]amino]acetic acid?
The InChIKey is PFBVBSOIDAPSKS-XKZIYDEJSA-N. The full InChI is InChI=1S/C20H29ClN2O5/c1-2-3-4-5-6-7-8-11-28-18-10-9-16(12-17(18)21)13-22-23(14-19(24)25)15-20(26)27/h9-10,12-13H,2-8,11,14-15H2,1H3,(H,24,25)(H,26,27)/b22-13-.
What are the key properties of 2-[carboxymethyl-[(Z)-(3-chloro-4-nonoxyphenyl)methylideneamino]amino]acetic acid?
2-[carboxymethyl-[(Z)-(3-chloro-4-nonoxyphenyl)methylideneamino]amino]acetic acid has a molecular weight of 412.91 g/mol, XLogP of 4.27, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-[(Z)-(3-chloro-4-nonoxyphenyl)methylideneamino]amino]acetic acid is sourced from PubChem (CID 110506998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).