2-[3-[[[3-(cyclopropylcarbamoylamino)benzoyl]amino]methyl]phenoxy]acetic acid

C20H21N3O5 — CID 119246952

IUPAC2-[3-[[[3-(cyclopropylcarbamoylamino)benzoyl]amino]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1cccc(CNC(=O)c2cccc(NC(=O)NC3CC3)c2)c1
InChIInChI=1S/C20H21N3O5/c24-18(25)12-28-17-6-1-3-13(9-17)11-21-19(26)14-4-2-5-16(10-14)23-20(27)22-15-7-8-15/h1-6,9-10,15H,7-8,11-12H2,(H,21,26)(H,24,25)(H2,22,23,27)
InChIKeyGSGODIZZNPHZQZ-UHFFFAOYSA-N
MW383.40 g/mol
LogP2.36
Rot. Bonds8

About 2-[3-[[[3-(cyclopropylcarbamoylamino)benzoyl]amino]methyl]phenoxy]acetic acid

2-[3-[[[3-(cyclopropylcarbamoylamino)benzoyl]amino]methyl]phenoxy]acetic acid (PubChem CID 119246952) has the molecular formula C20H21N3O5 and a molecular weight of 383.40 g/mol. Its IUPAC name is 2-[3-[[[3-(cyclopropylcarbamoylamino)benzoyl]amino]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[[[3-(cyclopropylcarbamoylamino)benzoyl]amino]methyl]phenoxy]acetic acid
PubChem CID119246952
Molecular FormulaC20H21N3O5
Molecular Weight383.40 g/mol
Exact Mass383.15
IUPAC Name2-[3-[[[3-(cyclopropylcarbamoylamino)benzoyl]amino]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1cccc(CNC(=O)c2cccc(NC(=O)NC3CC3)c2)c1
InChIInChI=1S/C20H21N3O5/c24-18(25)12-28-17-6-1-3-13(9-17)11-21-19(26)14-4-2-5-16(10-14)23-20(27)22-15-7-8-15/h1-6,9-10,15H,7-8,11-12H2,(H,21,26)(H,24,25)(H2,22,23,27)
InChIKeyGSGODIZZNPHZQZ-UHFFFAOYSA-N
XLogP2.36
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 52.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(cyclohexylcarbamoylamino)phenoxy]acetic acid
CID 61057844
3-(cyclopropylcarbamoylamino)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]benzamide
CID 55883350
2-[3-[[3-(pyrrolidine-1-carbonylamino)phenyl]methylcarbamoyl]phenoxy]acetic acid
CID 119182068
3-(cyclopropylcarbamoylamino)-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 60527760
N-cyclopropyl-3-[[2-(3-ethylphenoxy)acetyl]amino]benzamide
CID 26993706
3-(cyclopropylcarbamoylamino)-N-(pyridin-2-ylmethyl)benzamide
CID 47041310
2-[3-[[[4-(propan-2-ylcarbamoylamino)benzoyl]amino]methyl]phenoxy]acetic acid
CID 119246830
3-(cyclopropylcarbamoylamino)-N-(2-methylpropyl)benzamide
CID 47298640
2-[3-[(1-methylpyrrolidin-3-yl)carbamoylamino]phenoxy]acetic acid
CID 61464965
1-N-benzyl-3-N-cyclopropylbenzene-1,3-dicarboxamide
CID 109050687
3-[[[4-(cyclopropylcarbamoylamino)benzoyl]amino]methyl]-N-(furan-2-ylmethyl)benzamide
CID 55877912
3-[(1,1-dioxothiolan-3-yl)carbamoylamino]-N-(pyridin-3-ylmethyl)benzamide
CID 42655880

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[[3-(cyclopropylcarbamoylamino)benzoyl]amino]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[[[3-(cyclopropylcarbamoylamino)benzoyl]amino]methyl]phenoxy]acetic acid (CID 119246952) is 2-[3-[[[3-(cyclopropylcarbamoylamino)benzoyl]amino]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[[[3-(cyclopropylcarbamoylamino)benzoyl]amino]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[[[3-(cyclopropylcarbamoylamino)benzoyl]amino]methyl]phenoxy]acetic acid is O=C(O)COc1cccc(CNC(=O)c2cccc(NC(=O)NC3CC3)c2)c1.
What is the InChIKey of 2-[3-[[[3-(cyclopropylcarbamoylamino)benzoyl]amino]methyl]phenoxy]acetic acid?
The InChIKey is GSGODIZZNPHZQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5/c24-18(25)12-28-17-6-1-3-13(9-17)11-21-19(26)14-4-2-5-16(10-14)23-20(27)22-15-7-8-15/h1-6,9-10,15H,7-8,11-12H2,(H,21,26)(H,24,25)(H2,22,23,27).
What are the key properties of 2-[3-[[[3-(cyclopropylcarbamoylamino)benzoyl]amino]methyl]phenoxy]acetic acid?
2-[3-[[[3-(cyclopropylcarbamoylamino)benzoyl]amino]methyl]phenoxy]acetic acid has a molecular weight of 383.40 g/mol, XLogP of 2.36, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[[3-(cyclopropylcarbamoylamino)benzoyl]amino]methyl]phenoxy]acetic acid is sourced from PubChem (CID 119246952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).