4-[[4-(4-phenylmethoxycyclohexa-2,4-dien-1-yl)oxypiperidine-1-carbonyl]amino]benzoic acid

C26H28N2O5 — CID 143633998

IUPAC4-[[4-(4-phenylmethoxycyclohexa-2,4-dien-1-yl)oxypiperidine-1-carbonyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)N2CCC(OC3C=CC(OCc4ccccc4)=CC3)CC2)cc1
InChIInChI=1S/C26H28N2O5/c29-25(30)20-6-8-21(9-7-20)27-26(31)28-16-14-24(15-17-28)33-23-12-10-22(11-13-23)32-18-19-4-2-1-3-5-19/h1-12,23-24H,13-18H2,(H,27,31)(H,29,30)
InChIKeyJFNURFGFZGVJGY-UHFFFAOYSA-N
MW448.52 g/mol
LogP4.83
Rot. Bonds7

About 4-[[4-(4-phenylmethoxycyclohexa-2,4-dien-1-yl)oxypiperidine-1-carbonyl]amino]benzoic acid

4-[[4-(4-phenylmethoxycyclohexa-2,4-dien-1-yl)oxypiperidine-1-carbonyl]amino]benzoic acid (PubChem CID 143633998) has the molecular formula C26H28N2O5 and a molecular weight of 448.52 g/mol. Its IUPAC name is 4-[[4-(4-phenylmethoxycyclohexa-2,4-dien-1-yl)oxypiperidine-1-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[4-(4-phenylmethoxycyclohexa-2,4-dien-1-yl)oxypiperidine-1-carbonyl]amino]benzoic acid
PubChem CID143633998
Molecular FormulaC26H28N2O5
Molecular Weight448.52 g/mol
Exact Mass448.20
IUPAC Name4-[[4-(4-phenylmethoxycyclohexa-2,4-dien-1-yl)oxypiperidine-1-carbonyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)N2CCC(OC3C=CC(OCc4ccccc4)=CC3)CC2)cc1
InChIInChI=1S/C26H28N2O5/c29-25(30)20-6-8-21(9-7-20)27-26(31)28-16-14-24(15-17-28)33-23-12-10-22(11-13-23)32-18-19-4-2-1-3-5-19/h1-12,23-24H,13-18H2,(H,27,31)(H,29,30)
InChIKeyJFNURFGFZGVJGY-UHFFFAOYSA-N
XLogP4.83
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[4-(4-phenylmethoxycyclohexa-2,4-dien-1-yl)oxypiperidine-1-carbonyl]amino]benzoic acid with MolForge

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Related Compounds

4-[(4-methoxypiperidine-1-carbonyl)amino]benzoic acid
CID 61199921
N-[4-[2-(methylamino)-2-oxoethyl]phenyl]-4-phenylmethoxypiperidine-1-carboxamide
CID 118764730
4-acetyl-N-(4-phenylmethoxyphenyl)piperazine-1-carboxamide
CID 108988713
(2S)-2-amino-2-(4-phenylmethoxycyclohexa-2,4-dien-1-yl)acetic acid
CID 70316779
4-benzyl-N-phenylpiperidine-1-carboxamide
CID 5064762
3-(hydroxymethyl)-N-[4-(phenylmethoxymethyl)phenyl]pyrrolidine-1-carboxamide
CID 111475189
molecular hydrogen;N-(4-phenylmethoxyphenyl)morpholine-4-carboxamide
CID 143052664
4-(pyrrolidine-1-carbonylamino)benzoic acid
CID 39732858
4-benzyl-N-(4-phenylphenyl)piperidine-1-carboxamide
CID 108867010
N-methyl-4-phenylmethoxypiperidine-1-carboxamide
CID 131216132
1-[[4-(3-phenylpropyl)phenyl]carbamoyl]piperidine-4-carboxylic acid
CID 122078818
4-(5-bromopyrimidin-2-yl)-N-(4-phenylmethoxyphenyl)piperazine-1-carboxamide
CID 58462419

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-phenylmethoxycyclohexa-2,4-dien-1-yl)oxypiperidine-1-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[4-(4-phenylmethoxycyclohexa-2,4-dien-1-yl)oxypiperidine-1-carbonyl]amino]benzoic acid (CID 143633998) is 4-[[4-(4-phenylmethoxycyclohexa-2,4-dien-1-yl)oxypiperidine-1-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[4-(4-phenylmethoxycyclohexa-2,4-dien-1-yl)oxypiperidine-1-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[4-(4-phenylmethoxycyclohexa-2,4-dien-1-yl)oxypiperidine-1-carbonyl]amino]benzoic acid is O=C(O)c1ccc(NC(=O)N2CCC(OC3C=CC(OCc4ccccc4)=CC3)CC2)cc1.
What is the InChIKey of 4-[[4-(4-phenylmethoxycyclohexa-2,4-dien-1-yl)oxypiperidine-1-carbonyl]amino]benzoic acid?
The InChIKey is JFNURFGFZGVJGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O5/c29-25(30)20-6-8-21(9-7-20)27-26(31)28-16-14-24(15-17-28)33-23-12-10-22(11-13-23)32-18-19-4-2-1-3-5-19/h1-12,23-24H,13-18H2,(H,27,31)(H,29,30).
What are the key properties of 4-[[4-(4-phenylmethoxycyclohexa-2,4-dien-1-yl)oxypiperidine-1-carbonyl]amino]benzoic acid?
4-[[4-(4-phenylmethoxycyclohexa-2,4-dien-1-yl)oxypiperidine-1-carbonyl]amino]benzoic acid has a molecular weight of 448.52 g/mol, XLogP of 4.83, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-phenylmethoxycyclohexa-2,4-dien-1-yl)oxypiperidine-1-carbonyl]amino]benzoic acid is sourced from PubChem (CID 143633998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).