2-[3-[[3-(pyrrolidine-1-carbonylamino)phenyl]methylcarbamoyl]phenoxy]acetic acid

C21H23N3O5 — CID 119182068

IUPAC2-[3-[[3-(pyrrolidine-1-carbonylamino)phenyl]methylcarbamoyl]phenoxy]acetic acid
SMILESO=C(O)COc1cccc(C(=O)NCc2cccc(NC(=O)N3CCCC3)c2)c1
InChIInChI=1S/C21H23N3O5/c25-19(26)14-29-18-8-4-6-16(12-18)20(27)22-13-15-5-3-7-17(11-15)23-21(28)24-9-1-2-10-24/h3-8,11-12H,1-2,9-10,13-14H2,(H,22,27)(H,23,28)(H,25,26)
InChIKeyLGAONQAFNPDEDP-UHFFFAOYSA-N
MW397.43 g/mol
LogP2.71
Rot. Bonds7

About 2-[3-[[3-(pyrrolidine-1-carbonylamino)phenyl]methylcarbamoyl]phenoxy]acetic acid

2-[3-[[3-(pyrrolidine-1-carbonylamino)phenyl]methylcarbamoyl]phenoxy]acetic acid (PubChem CID 119182068) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is 2-[3-[[3-(pyrrolidine-1-carbonylamino)phenyl]methylcarbamoyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[[3-(pyrrolidine-1-carbonylamino)phenyl]methylcarbamoyl]phenoxy]acetic acid
PubChem CID119182068
Molecular FormulaC21H23N3O5
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Name2-[3-[[3-(pyrrolidine-1-carbonylamino)phenyl]methylcarbamoyl]phenoxy]acetic acid
SMILESO=C(O)COc1cccc(C(=O)NCc2cccc(NC(=O)N3CCCC3)c2)c1
InChIInChI=1S/C21H23N3O5/c25-19(26)14-29-18-8-4-6-16(12-18)20(27)22-13-15-5-3-7-17(11-15)23-21(28)24-9-1-2-10-24/h3-8,11-12H,1-2,9-10,13-14H2,(H,22,27)(H,23,28)(H,25,26)
InChIKeyLGAONQAFNPDEDP-UHFFFAOYSA-N
XLogP2.71
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[[[2-(3-methylphenoxy)acetyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 47060202
N-[3-[[[3-(cyclohexanecarbonylamino)benzoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 55862384
2-[3-[[[3-(cyclopropylcarbamoylamino)benzoyl]amino]methyl]phenoxy]acetic acid
CID 119246952
N-[3-[[(4-cyclohexylbenzoyl)amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 52690341
2-[3-(morpholine-4-carbonylamino)phenoxy]acetic acid
CID 61187144
1-acetyl-N-[[3-(pyrrolidine-1-carbonylamino)phenyl]methyl]-2,3-dihydroindole-5-carboxamide
CID 60524744
N-[3-[[[2-(2,6-dichlorophenyl)acetyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 60524787
N-[3-[[(2-ethoxybenzoyl)amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 47060191
N-[3-[[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 109459954
N-[3-[[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 55862256
(3S)-3-[3-[(3-methoxyphenyl)methylcarbamoyl]phenyl]-N-phenylpiperidine-1-carboxamide
CID 92872821
2-[4-(pyrrolidine-1-carbonylamino)phenoxy]acetic acid
CID 63772208

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-(pyrrolidine-1-carbonylamino)phenyl]methylcarbamoyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[[3-(pyrrolidine-1-carbonylamino)phenyl]methylcarbamoyl]phenoxy]acetic acid (CID 119182068) is 2-[3-[[3-(pyrrolidine-1-carbonylamino)phenyl]methylcarbamoyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[[3-(pyrrolidine-1-carbonylamino)phenyl]methylcarbamoyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[[3-(pyrrolidine-1-carbonylamino)phenyl]methylcarbamoyl]phenoxy]acetic acid is O=C(O)COc1cccc(C(=O)NCc2cccc(NC(=O)N3CCCC3)c2)c1.
What is the InChIKey of 2-[3-[[3-(pyrrolidine-1-carbonylamino)phenyl]methylcarbamoyl]phenoxy]acetic acid?
The InChIKey is LGAONQAFNPDEDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5/c25-19(26)14-29-18-8-4-6-16(12-18)20(27)22-13-15-5-3-7-17(11-15)23-21(28)24-9-1-2-10-24/h3-8,11-12H,1-2,9-10,13-14H2,(H,22,27)(H,23,28)(H,25,26).
What are the key properties of 2-[3-[[3-(pyrrolidine-1-carbonylamino)phenyl]methylcarbamoyl]phenoxy]acetic acid?
2-[3-[[3-(pyrrolidine-1-carbonylamino)phenyl]methylcarbamoyl]phenoxy]acetic acid has a molecular weight of 397.43 g/mol, XLogP of 2.71, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[3-(pyrrolidine-1-carbonylamino)phenyl]methylcarbamoyl]phenoxy]acetic acid is sourced from PubChem (CID 119182068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).