2-[3-[[[4-(propan-2-ylcarbamoylamino)benzoyl]amino]methyl]phenoxy]acetic acid

C20H23N3O5 — CID 119246830

IUPAC2-[3-[[[4-(propan-2-ylcarbamoylamino)benzoyl]amino]methyl]phenoxy]acetic acid
SMILESCC(C)NC(=O)Nc1ccc(C(=O)NCc2cccc(OCC(=O)O)c2)cc1
InChIInChI=1S/C20H23N3O5/c1-13(2)22-20(27)23-16-8-6-15(7-9-16)19(26)21-11-14-4-3-5-17(10-14)28-12-18(24)25/h3-10,13H,11-12H2,1-2H3,(H,21,26)(H,24,25)(H2,22,23,27)
InChIKeyKKBCDZXJSRMBMX-UHFFFAOYSA-N
MW385.42 g/mol
LogP2.61
Rot. Bonds8

About 2-[3-[[[4-(propan-2-ylcarbamoylamino)benzoyl]amino]methyl]phenoxy]acetic acid

2-[3-[[[4-(propan-2-ylcarbamoylamino)benzoyl]amino]methyl]phenoxy]acetic acid (PubChem CID 119246830) has the molecular formula C20H23N3O5 and a molecular weight of 385.42 g/mol. Its IUPAC name is 2-[3-[[[4-(propan-2-ylcarbamoylamino)benzoyl]amino]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[[[4-(propan-2-ylcarbamoylamino)benzoyl]amino]methyl]phenoxy]acetic acid
PubChem CID119246830
Molecular FormulaC20H23N3O5
Molecular Weight385.42 g/mol
Exact Mass385.16
IUPAC Name2-[3-[[[4-(propan-2-ylcarbamoylamino)benzoyl]amino]methyl]phenoxy]acetic acid
SMILESCC(C)NC(=O)Nc1ccc(C(=O)NCc2cccc(OCC(=O)O)c2)cc1
InChIInChI=1S/C20H23N3O5/c1-13(2)22-20(27)23-16-8-6-15(7-9-16)19(26)21-11-14-4-3-5-17(10-14)28-12-18(24)25/h3-10,13H,11-12H2,1-2H3,(H,21,26)(H,24,25)(H2,22,23,27)
InChIKeyKKBCDZXJSRMBMX-UHFFFAOYSA-N
XLogP2.61
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 52.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[[4-(propan-2-ylcarbamoylamino)benzoyl]amino]methyl]benzamide
CID 55830520
4-[2-(3-methoxyanilino)-2-oxoethoxy]-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]benzamide
CID 55693837
4-(aminomethyl)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]benzamide
CID 119293093
1-[4-[[(3-ethoxyphenyl)methylamino]methyl]phenyl]-3-propan-2-ylurea
CID 47052758
4-(propan-2-ylcarbamoylamino)-N-[(4-propan-2-yloxyphenyl)methyl]benzamide
CID 55829604
N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]-2-(3-propan-2-ylphenoxy)acetamide
CID 55693906
2-[3-[[(3,5-dimethoxy-4-methylbenzoyl)amino]methyl]phenoxy]acetic acid
CID 119246780
2-[3-[[[3-(cyclopropylcarbamoylamino)benzoyl]amino]methyl]phenoxy]acetic acid
CID 119246952
2-[3-[(2-acetamidopropanoylamino)methyl]phenoxy]acetic acid
CID 119246914
4-acetamido-N-[(3-phenoxyphenyl)methyl]benzamide
CID 39022053
N-[[4-(phenoxymethyl)phenyl]methyl]-3-(propan-2-ylcarbamoylamino)benzamide
CID 39509628
4-(propan-2-ylcarbamoylamino)-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide
CID 55822287

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[[4-(propan-2-ylcarbamoylamino)benzoyl]amino]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[[[4-(propan-2-ylcarbamoylamino)benzoyl]amino]methyl]phenoxy]acetic acid (CID 119246830) is 2-[3-[[[4-(propan-2-ylcarbamoylamino)benzoyl]amino]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[[[4-(propan-2-ylcarbamoylamino)benzoyl]amino]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[[[4-(propan-2-ylcarbamoylamino)benzoyl]amino]methyl]phenoxy]acetic acid is CC(C)NC(=O)Nc1ccc(C(=O)NCc2cccc(OCC(=O)O)c2)cc1.
What is the InChIKey of 2-[3-[[[4-(propan-2-ylcarbamoylamino)benzoyl]amino]methyl]phenoxy]acetic acid?
The InChIKey is KKBCDZXJSRMBMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O5/c1-13(2)22-20(27)23-16-8-6-15(7-9-16)19(26)21-11-14-4-3-5-17(10-14)28-12-18(24)25/h3-10,13H,11-12H2,1-2H3,(H,21,26)(H,24,25)(H2,22,23,27).
What are the key properties of 2-[3-[[[4-(propan-2-ylcarbamoylamino)benzoyl]amino]methyl]phenoxy]acetic acid?
2-[3-[[[4-(propan-2-ylcarbamoylamino)benzoyl]amino]methyl]phenoxy]acetic acid has a molecular weight of 385.42 g/mol, XLogP of 2.61, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[[4-(propan-2-ylcarbamoylamino)benzoyl]amino]methyl]phenoxy]acetic acid is sourced from PubChem (CID 119246830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).