2-[4-[(Z)-[[2-[[(2S)-butan-2-yl]amino]-2-oxoacetyl]hydrazinylidene]methyl]-2-chloro-6-methoxyphenoxy]acetic acid

C16H20ClN3O6 — CID 8989926

IUPAC2-[4-[(Z)-[[2-[[(2S)-butan-2-yl]amino]-2-oxoacetyl]hydrazinylidene]methyl]-2-chloro-6-methoxyphenoxy]acetic acid
SMILESCC[C@H](C)NC(=O)C(=O)N/N=C\c1cc(Cl)c(OCC(=O)O)c(OC)c1
InChIInChI=1S/C16H20ClN3O6/c1-4-9(2)19-15(23)16(24)20-18-7-10-5-11(17)14(12(6-10)25-3)26-8-13(21)22/h5-7,9H,4,8H2,1-3H3,(H,19,23)(H,20,24)(H,21,22)/b18-7-/t9-/m0/s1
InChIKeyPYQODLRIOANBCE-OQTYBLBQSA-N
MW385.80 g/mol
LogP1.18
Rot. Bonds8

About 2-[4-[(Z)-[[2-[[(2S)-butan-2-yl]amino]-2-oxoacetyl]hydrazinylidene]methyl]-2-chloro-6-methoxyphenoxy]acetic acid

2-[4-[(Z)-[[2-[[(2S)-butan-2-yl]amino]-2-oxoacetyl]hydrazinylidene]methyl]-2-chloro-6-methoxyphenoxy]acetic acid (PubChem CID 8989926) has the molecular formula C16H20ClN3O6 and a molecular weight of 385.80 g/mol. Its IUPAC name is 2-[4-[(Z)-[[2-[[(2S)-butan-2-yl]amino]-2-oxoacetyl]hydrazinylidene]methyl]-2-chloro-6-methoxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(Z)-[[2-[[(2S)-butan-2-yl]amino]-2-oxoacetyl]hydrazinylidene]methyl]-2-chloro-6-methoxyphenoxy]acetic acid
PubChem CID8989926
Molecular FormulaC16H20ClN3O6
Molecular Weight385.80 g/mol
Exact Mass385.10
IUPAC Name2-[4-[(Z)-[[2-[[(2S)-butan-2-yl]amino]-2-oxoacetyl]hydrazinylidene]methyl]-2-chloro-6-methoxyphenoxy]acetic acid
SMILESCC[C@H](C)NC(=O)C(=O)N/N=C\c1cc(Cl)c(OCC(=O)O)c(OC)c1
InChIInChI=1S/C16H20ClN3O6/c1-4-9(2)19-15(23)16(24)20-18-7-10-5-11(17)14(12(6-10)25-3)26-8-13(21)22/h5-7,9H,4,8H2,1-3H3,(H,19,23)(H,20,24)(H,21,22)/b18-7-/t9-/m0/s1
InChIKeyPYQODLRIOANBCE-OQTYBLBQSA-N
XLogP1.18
TPSA126.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.80
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-[(2S)-butan-2-yl]-N'-[(Z)-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]oxamide
CID 126261129
N-[(2S)-butan-2-yl]-N'-[(Z)-[3-chloro-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]oxamide
CID 126262313
2-[2,6-dichloro-4-[(Z)-[[2-oxo-2-(propan-2-ylamino)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 8990106
2-[2-chloro-6-methoxy-4-[(Z)-[[2-oxo-2-(propan-2-ylamino)acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 8989905
2-[2-chloro-4-[(Z)-[[2-(cyclopropylamino)-2-oxoacetyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetic acid
CID 8989928
2-[4-[(E)-(carbamoylhydrazinylidene)methyl]-2-chloro-6-methoxyphenoxy]acetic acid
CID 19617941
N-[(2R)-butan-2-yl]-N'-[(Z)-(3-chloro-4-methoxyphenyl)methylideneamino]oxamide
CID 8900411
N-[(2R)-butan-2-yl]-N'-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]oxamide
CID 8931863
N'-[(Z)-[3-bromo-4-[2-(2,3-dichloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide
CID 126160602
N-[(3-chloro-4,5-dimethoxyphenyl)methylideneamino]-N'-[(E)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxamide
CID 21214231
2-[2-chloro-4-[(Z)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetic acid
CID 126201965
2-[4-[(Z)-(acetylhydrazinylidene)methyl]-2,6-dichlorophenoxy]acetic acid
CID 126019392

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-[[2-[[(2S)-butan-2-yl]amino]-2-oxoacetyl]hydrazinylidene]methyl]-2-chloro-6-methoxyphenoxy]acetic acid?
The IUPAC name of 2-[4-[(Z)-[[2-[[(2S)-butan-2-yl]amino]-2-oxoacetyl]hydrazinylidene]methyl]-2-chloro-6-methoxyphenoxy]acetic acid (CID 8989926) is 2-[4-[(Z)-[[2-[[(2S)-butan-2-yl]amino]-2-oxoacetyl]hydrazinylidene]methyl]-2-chloro-6-methoxyphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(Z)-[[2-[[(2S)-butan-2-yl]amino]-2-oxoacetyl]hydrazinylidene]methyl]-2-chloro-6-methoxyphenoxy]acetic acid?
The canonical SMILES for 2-[4-[(Z)-[[2-[[(2S)-butan-2-yl]amino]-2-oxoacetyl]hydrazinylidene]methyl]-2-chloro-6-methoxyphenoxy]acetic acid is CC[C@H](C)NC(=O)C(=O)N/N=C\c1cc(Cl)c(OCC(=O)O)c(OC)c1.
What is the InChIKey of 2-[4-[(Z)-[[2-[[(2S)-butan-2-yl]amino]-2-oxoacetyl]hydrazinylidene]methyl]-2-chloro-6-methoxyphenoxy]acetic acid?
The InChIKey is PYQODLRIOANBCE-OQTYBLBQSA-N. The full InChI is InChI=1S/C16H20ClN3O6/c1-4-9(2)19-15(23)16(24)20-18-7-10-5-11(17)14(12(6-10)25-3)26-8-13(21)22/h5-7,9H,4,8H2,1-3H3,(H,19,23)(H,20,24)(H,21,22)/b18-7-/t9-/m0/s1.
What are the key properties of 2-[4-[(Z)-[[2-[[(2S)-butan-2-yl]amino]-2-oxoacetyl]hydrazinylidene]methyl]-2-chloro-6-methoxyphenoxy]acetic acid?
2-[4-[(Z)-[[2-[[(2S)-butan-2-yl]amino]-2-oxoacetyl]hydrazinylidene]methyl]-2-chloro-6-methoxyphenoxy]acetic acid has a molecular weight of 385.80 g/mol, XLogP of 1.18, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-[[2-[[(2S)-butan-2-yl]amino]-2-oxoacetyl]hydrazinylidene]methyl]-2-chloro-6-methoxyphenoxy]acetic acid is sourced from PubChem (CID 8989926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).