2-[2-[2-[[4-(hydroxymethyl)benzoyl]amino]-2-methylpropoxy]-6-methylbenzenecarboximidoyl]-3-methylbut-2-enoic acid

C25H30N2O5 — CID 123946455

IUPAC2-[2-[2-[[4-(hydroxymethyl)benzoyl]amino]-2-methylpropoxy]-6-methylbenzenecarboximidoyl]-3-methylbut-2-enoic acid
SMILES[H]/N=C(\C(C(=O)O)=C(C)C)c1c(C)cccc1OCC(C)(C)NC(=O)c1ccc(CO)cc1
InChIInChI=1S/C25H30N2O5/c1-15(2)20(24(30)31)22(26)21-16(3)7-6-8-19(21)32-14-25(4,5)27-23(29)18-11-9-17(13-28)10-12-18/h6-12,26,28H,13-14H2,1-5H3,(H,27,29)(H,30,31)/b26-22+
InChIKeyOIVMMPKOOFYHAB-XTCLZLMSSA-N
MW438.52 g/mol
LogP3.86
Rot. Bonds9

About 2-[2-[2-[[4-(hydroxymethyl)benzoyl]amino]-2-methylpropoxy]-6-methylbenzenecarboximidoyl]-3-methylbut-2-enoic acid

2-[2-[2-[[4-(hydroxymethyl)benzoyl]amino]-2-methylpropoxy]-6-methylbenzenecarboximidoyl]-3-methylbut-2-enoic acid (PubChem CID 123946455) has the molecular formula C25H30N2O5 and a molecular weight of 438.52 g/mol. Its IUPAC name is 2-[2-[2-[[4-(hydroxymethyl)benzoyl]amino]-2-methylpropoxy]-6-methylbenzenecarboximidoyl]-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name2-[2-[2-[[4-(hydroxymethyl)benzoyl]amino]-2-methylpropoxy]-6-methylbenzenecarboximidoyl]-3-methylbut-2-enoic acid
PubChem CID123946455
Molecular FormulaC25H30N2O5
Molecular Weight438.52 g/mol
Exact Mass438.22
IUPAC Name2-[2-[2-[[4-(hydroxymethyl)benzoyl]amino]-2-methylpropoxy]-6-methylbenzenecarboximidoyl]-3-methylbut-2-enoic acid
SMILES[H]/N=C(\C(C(=O)O)=C(C)C)c1c(C)cccc1OCC(C)(C)NC(=O)c1ccc(CO)cc1
InChIInChI=1S/C25H30N2O5/c1-15(2)20(24(30)31)22(26)21-16(3)7-6-8-19(21)32-14-25(4,5)27-23(29)18-11-9-17(13-28)10-12-18/h6-12,26,28H,13-14H2,1-5H3,(H,27,29)(H,30,31)/b26-22+
InChIKeyOIVMMPKOOFYHAB-XTCLZLMSSA-N
XLogP3.86
TPSA119.71 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 53.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[1-(2-ethanimidoyl-3-methylphenoxy)-2-methylpropan-2-yl]-2-(methoxymethyl)pyridine-4-carboxamide
CID 123231712
4-[[4-(hydroxymethyl)benzoyl]amino]-4-methylpentanoic acid
CID 62041548
3-[[4-(hydroxymethyl)benzoyl]amino]-3-methylbutanoic acid
CID 64670755
N-[1-(3-amino-2-ethanimidoylphenoxy)-2-methylpropan-2-yl]-2-ethoxypyridine-4-carboxamide
CID 123412297
N-(1-hydroxy-2-methylpropan-2-yl)-4-(phenoxymethyl)benzamide
CID 110878329
2-methyl-6-(2,2,2-trifluoroethoxy)benzoic acid
CID 154815056
4-amino-5-(2-benzamido-2-methylpropoxy)-2-methylquinoline-3-carboxylic acid
CID 54588745
N-[1-(3-amino-2-carbamimidoylphenoxy)-2-methylpropan-2-yl]imidazo[1,2-a]pyridine-7-carboxamide
CID 123769245
4-(hydroxymethyl)-N-(1-hydroxy-2-methylbutan-2-yl)benzamide
CID 64558344
1-[4-[[1-(3-amino-2-ethanimidoylphenoxy)-2-methylpropan-2-yl]carbamoyl]-2-pyridinyl]imidazole-4-carboxylic acid
CID 123482274
4-amino-2-methyl-5-[2-methyl-2-(pyridine-4-carbonylamino)propoxy]quinoline-3-carboxylic acid
CID 56833144
4-butyl-N-(4-hydroxy-2-methylbutan-2-yl)benzamide
CID 115968785

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[[4-(hydroxymethyl)benzoyl]amino]-2-methylpropoxy]-6-methylbenzenecarboximidoyl]-3-methylbut-2-enoic acid?
The IUPAC name of 2-[2-[2-[[4-(hydroxymethyl)benzoyl]amino]-2-methylpropoxy]-6-methylbenzenecarboximidoyl]-3-methylbut-2-enoic acid (CID 123946455) is 2-[2-[2-[[4-(hydroxymethyl)benzoyl]amino]-2-methylpropoxy]-6-methylbenzenecarboximidoyl]-3-methylbut-2-enoic acid.
What is the SMILES notation for 2-[2-[2-[[4-(hydroxymethyl)benzoyl]amino]-2-methylpropoxy]-6-methylbenzenecarboximidoyl]-3-methylbut-2-enoic acid?
The canonical SMILES for 2-[2-[2-[[4-(hydroxymethyl)benzoyl]amino]-2-methylpropoxy]-6-methylbenzenecarboximidoyl]-3-methylbut-2-enoic acid is [H]/N=C(\C(C(=O)O)=C(C)C)c1c(C)cccc1OCC(C)(C)NC(=O)c1ccc(CO)cc1.
What is the InChIKey of 2-[2-[2-[[4-(hydroxymethyl)benzoyl]amino]-2-methylpropoxy]-6-methylbenzenecarboximidoyl]-3-methylbut-2-enoic acid?
The InChIKey is OIVMMPKOOFYHAB-XTCLZLMSSA-N. The full InChI is InChI=1S/C25H30N2O5/c1-15(2)20(24(30)31)22(26)21-16(3)7-6-8-19(21)32-14-25(4,5)27-23(29)18-11-9-17(13-28)10-12-18/h6-12,26,28H,13-14H2,1-5H3,(H,27,29)(H,30,31)/b26-22+.
What are the key properties of 2-[2-[2-[[4-(hydroxymethyl)benzoyl]amino]-2-methylpropoxy]-6-methylbenzenecarboximidoyl]-3-methylbut-2-enoic acid?
2-[2-[2-[[4-(hydroxymethyl)benzoyl]amino]-2-methylpropoxy]-6-methylbenzenecarboximidoyl]-3-methylbut-2-enoic acid has a molecular weight of 438.52 g/mol, XLogP of 3.86, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[[4-(hydroxymethyl)benzoyl]amino]-2-methylpropoxy]-6-methylbenzenecarboximidoyl]-3-methylbut-2-enoic acid is sourced from PubChem (CID 123946455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).