2-[3-[[[2-[(3-chlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]phenoxy]acetic acid

C21H22ClN3O5 — CID 3891491

IUPAC2-[3-[[[2-[(3-chlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]phenoxy]acetic acid
SMILESCC(C)C(NC(=O)c1cccc(Cl)c1)C(=O)NN=Cc1cccc(OCC(=O)O)c1
InChIInChI=1S/C21H22ClN3O5/c1-13(2)19(24-20(28)15-6-4-7-16(22)10-15)21(29)25-23-11-14-5-3-8-17(9-14)30-12-18(26)27/h3-11,13,19H,12H2,1-2H3,(H,24,28)(H,25,29)(H,26,27)
InChIKeyVYWZIFQQQPBMBT-UHFFFAOYSA-N
MW431.88 g/mol
LogP2.71
Rot. Bonds9

About 2-[3-[[[2-[(3-chlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]phenoxy]acetic acid

2-[3-[[[2-[(3-chlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]phenoxy]acetic acid (PubChem CID 3891491) has the molecular formula C21H22ClN3O5 and a molecular weight of 431.88 g/mol. Its IUPAC name is 2-[3-[[[2-[(3-chlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[[[2-[(3-chlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]phenoxy]acetic acid
PubChem CID3891491
Molecular FormulaC21H22ClN3O5
Molecular Weight431.88 g/mol
Exact Mass431.12
IUPAC Name2-[3-[[[2-[(3-chlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]phenoxy]acetic acid
SMILESCC(C)C(NC(=O)c1cccc(Cl)c1)C(=O)NN=Cc1cccc(OCC(=O)O)c1
InChIInChI=1S/C21H22ClN3O5/c1-13(2)19(24-20(28)15-6-4-7-16(22)10-15)21(29)25-23-11-14-5-3-8-17(9-14)30-12-18(26)27/h3-11,13,19H,12H2,1-2H3,(H,24,28)(H,25,29)(H,26,27)
InChIKeyVYWZIFQQQPBMBT-UHFFFAOYSA-N
XLogP2.71
TPSA117.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.88
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[[[2-[(3-chlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid
CID 5020773
3,4-dichloro-N-[3-methyl-1-oxo-1-[2-[(3-propoxyphenyl)methylidene]hydrazinyl]butan-2-yl]benzamide
CID 3993564
3-chloro-N-[1-[(2Z)-2-[(5-chloro-2-propoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 6179233
3,4-dichloro-N-[3-methyl-1-oxo-1-[2-[(3-propan-2-yloxyphenyl)methylidene]hydrazinyl]butan-2-yl]benzamide
CID 4305198
3-chloro-N-[1-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 135590373
N-[1-[(2Z)-2-[[3-bromo-4-(cyanomethoxy)phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3-chlorobenzamide
CID 6293300
3-chloro-N-[1-[2-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 3903766
4-chloro-N-[1-[2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 5169135
3-chloro-N-[1-[2-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 3354429
N-[(2S)-1-(2-benzylidenehydrazinyl)-3-methyl-1-oxobutan-2-yl]benzamide
CID 129360194
3-chloro-N-[(3-phenylmethoxyphenyl)methylideneamino]benzamide
CID 5211161
N-[1-[2-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3-chlorobenzamide
CID 3661870

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[[2-[(3-chlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[[[2-[(3-chlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]phenoxy]acetic acid (CID 3891491) is 2-[3-[[[2-[(3-chlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[[[2-[(3-chlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[[[2-[(3-chlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]phenoxy]acetic acid is CC(C)C(NC(=O)c1cccc(Cl)c1)C(=O)NN=Cc1cccc(OCC(=O)O)c1.
What is the InChIKey of 2-[3-[[[2-[(3-chlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]phenoxy]acetic acid?
The InChIKey is VYWZIFQQQPBMBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O5/c1-13(2)19(24-20(28)15-6-4-7-16(22)10-15)21(29)25-23-11-14-5-3-8-17(9-14)30-12-18(26)27/h3-11,13,19H,12H2,1-2H3,(H,24,28)(H,25,29)(H,26,27).
What are the key properties of 2-[3-[[[2-[(3-chlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]phenoxy]acetic acid?
2-[3-[[[2-[(3-chlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]phenoxy]acetic acid has a molecular weight of 431.88 g/mol, XLogP of 2.71, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[[2-[(3-chlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 3891491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).