2-[4-[[methyl-[4-(propan-2-ylcarbamoyl)benzoyl]amino]methyl]phenoxy]acetic acid

C21H24N2O5 — CID 120538027

IUPAC2-[4-[[methyl-[4-(propan-2-ylcarbamoyl)benzoyl]amino]methyl]phenoxy]acetic acid
SMILESCC(C)NC(=O)c1ccc(C(=O)N(C)Cc2ccc(OCC(=O)O)cc2)cc1
InChIInChI=1S/C21H24N2O5/c1-14(2)22-20(26)16-6-8-17(9-7-16)21(27)23(3)12-15-4-10-18(11-5-15)28-13-19(24)25/h4-11,14H,12-13H2,1-3H3,(H,22,26)(H,24,25)
InChIKeyVHLJZDHXIRNIOX-UHFFFAOYSA-N
MW384.43 g/mol
LogP2.56
Rot. Bonds8

About 2-[4-[[methyl-[4-(propan-2-ylcarbamoyl)benzoyl]amino]methyl]phenoxy]acetic acid

2-[4-[[methyl-[4-(propan-2-ylcarbamoyl)benzoyl]amino]methyl]phenoxy]acetic acid (PubChem CID 120538027) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is 2-[4-[[methyl-[4-(propan-2-ylcarbamoyl)benzoyl]amino]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[methyl-[4-(propan-2-ylcarbamoyl)benzoyl]amino]methyl]phenoxy]acetic acid
PubChem CID120538027
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Name2-[4-[[methyl-[4-(propan-2-ylcarbamoyl)benzoyl]amino]methyl]phenoxy]acetic acid
SMILESCC(C)NC(=O)c1ccc(C(=O)N(C)Cc2ccc(OCC(=O)O)cc2)cc1
InChIInChI=1S/C21H24N2O5/c1-14(2)22-20(26)16-6-8-17(9-7-16)21(27)23(3)12-15-4-10-18(11-5-15)28-13-19(24)25/h4-11,14H,12-13H2,1-3H3,(H,22,26)(H,24,25)
InChIKeyVHLJZDHXIRNIOX-UHFFFAOYSA-N
XLogP2.56
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[[methyl(naphthalene-2-carbonyl)amino]methyl]phenoxy]acetic acid
CID 138043891
N-[(4-ethoxyphenyl)methyl]-N,4-dimethylbenzamide
CID 78780692
4-ethoxy-N-[(4-fluorophenyl)methyl]-N-methylbenzamide
CID 78770402
4-methoxy-N-[1-[(4-methoxyphenyl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 51155127
2-[4-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]propyl]phenoxy]acetic acid
CID 54024250
N-[(4-ethoxyphenyl)methyl]-N-methyl-4-(phenylcarbamoylamino)benzamide
CID 55370905
4-[[methyl(propan-2-ylcarbamoyl)amino]methyl]benzoic acid
CID 60977930
2-[4-[2-[2-(furan-3-carbonylamino)propanoylamino]ethyl]phenoxy]acetic acid
CID 119255513
2-[4-[[[5-(methanesulfonamidomethyl)furan-2-carbonyl]-methylamino]methyl]phenoxy]acetic acid
CID 120538100
N-[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl]-4-methylbenzamide
CID 24546571
4-[[[2-(4-bromophenoxy)acetyl]-methylamino]methyl]-N-methylbenzamide
CID 17459938
N-[benzyl(methyl)carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 4937286

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[methyl-[4-(propan-2-ylcarbamoyl)benzoyl]amino]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[[methyl-[4-(propan-2-ylcarbamoyl)benzoyl]amino]methyl]phenoxy]acetic acid (CID 120538027) is 2-[4-[[methyl-[4-(propan-2-ylcarbamoyl)benzoyl]amino]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[methyl-[4-(propan-2-ylcarbamoyl)benzoyl]amino]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[[methyl-[4-(propan-2-ylcarbamoyl)benzoyl]amino]methyl]phenoxy]acetic acid is CC(C)NC(=O)c1ccc(C(=O)N(C)Cc2ccc(OCC(=O)O)cc2)cc1.
What is the InChIKey of 2-[4-[[methyl-[4-(propan-2-ylcarbamoyl)benzoyl]amino]methyl]phenoxy]acetic acid?
The InChIKey is VHLJZDHXIRNIOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-14(2)22-20(26)16-6-8-17(9-7-16)21(27)23(3)12-15-4-10-18(11-5-15)28-13-19(24)25/h4-11,14H,12-13H2,1-3H3,(H,22,26)(H,24,25).
What are the key properties of 2-[4-[[methyl-[4-(propan-2-ylcarbamoyl)benzoyl]amino]methyl]phenoxy]acetic acid?
2-[4-[[methyl-[4-(propan-2-ylcarbamoyl)benzoyl]amino]methyl]phenoxy]acetic acid has a molecular weight of 384.43 g/mol, XLogP of 2.56, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[methyl-[4-(propan-2-ylcarbamoyl)benzoyl]amino]methyl]phenoxy]acetic acid is sourced from PubChem (CID 120538027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).