2-[1-[4-(2-benzhydryloxyethyl)piperazin-1-yl]ethylcarbamoyl]benzoic acid

C29H33N3O4 — CID 19862572

IUPAC2-[1-[4-(2-benzhydryloxyethyl)piperazin-1-yl]ethylcarbamoyl]benzoic acid
SMILESCC(NC(=O)c1ccccc1C(=O)O)N1CCN(CCOC(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C29H33N3O4/c1-22(30-28(33)25-14-8-9-15-26(25)29(34)35)32-18-16-31(17-19-32)20-21-36-27(23-10-4-2-5-11-23)24-12-6-3-7-13-24/h2-15,22,27H,16-21H2,1H3,(H,30,33)(H,34,35)
InChIKeyOWRSWBUVQLUUMT-UHFFFAOYSA-N
MW487.60 g/mol
LogP3.88
Rot. Bonds10

About 2-[1-[4-(2-benzhydryloxyethyl)piperazin-1-yl]ethylcarbamoyl]benzoic acid

2-[1-[4-(2-benzhydryloxyethyl)piperazin-1-yl]ethylcarbamoyl]benzoic acid (PubChem CID 19862572) has the molecular formula C29H33N3O4 and a molecular weight of 487.60 g/mol. Its IUPAC name is 2-[1-[4-(2-benzhydryloxyethyl)piperazin-1-yl]ethylcarbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[1-[4-(2-benzhydryloxyethyl)piperazin-1-yl]ethylcarbamoyl]benzoic acid
PubChem CID19862572
Molecular FormulaC29H33N3O4
Molecular Weight487.60 g/mol
Exact Mass487.25
IUPAC Name2-[1-[4-(2-benzhydryloxyethyl)piperazin-1-yl]ethylcarbamoyl]benzoic acid
SMILESCC(NC(=O)c1ccccc1C(=O)O)N1CCN(CCOC(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C29H33N3O4/c1-22(30-28(33)25-14-8-9-15-26(25)29(34)35)32-18-16-31(17-19-32)20-21-36-27(23-10-4-2-5-11-23)24-12-6-3-7-13-24/h2-15,22,27H,16-21H2,1H3,(H,30,33)(H,34,35)
InChIKeyOWRSWBUVQLUUMT-UHFFFAOYSA-N
XLogP3.88
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propan-2-ol
CID 10338239
methyl 1-(2-benzhydryloxyethyl)piperidine-4-carboxylate
CID 86913313
1-(2-benzhydryloxyethyl)azetidine
CID 23275348
1-[1-(2-benzhydryloxyethyl)piperidin-4-yl]ethanol
CID 111114119
3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propanamide;hydrate;hydrochloride
CID 21152175
1-(2-benzhydryloxyethyl)piperidin-4-one
CID 10614853
1-(2-benzhydryloxyethyl)piperazine chloride
CID 53314194
1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-[(E)-3-phenylprop-1-enyl]piperazine;2-hydroxybenzoic acid
CID 25003904
3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]-1-phenylpropan-1-ol;ethane
CID 91244751
2-[1-(2-benzhydryloxyethyl)piperidin-4-ylidene]acetic acid
CID 67946514
1-benzhydryl-4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazine;dihydrochloride
CID 19849738
2-[4-(2-methoxyethyl)piperazin-1-yl]-N-(2-phenylpropyl)propanamide
CID 56809559

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(2-benzhydryloxyethyl)piperazin-1-yl]ethylcarbamoyl]benzoic acid?
The IUPAC name of 2-[1-[4-(2-benzhydryloxyethyl)piperazin-1-yl]ethylcarbamoyl]benzoic acid (CID 19862572) is 2-[1-[4-(2-benzhydryloxyethyl)piperazin-1-yl]ethylcarbamoyl]benzoic acid.
What is the SMILES notation for 2-[1-[4-(2-benzhydryloxyethyl)piperazin-1-yl]ethylcarbamoyl]benzoic acid?
The canonical SMILES for 2-[1-[4-(2-benzhydryloxyethyl)piperazin-1-yl]ethylcarbamoyl]benzoic acid is CC(NC(=O)c1ccccc1C(=O)O)N1CCN(CCOC(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 2-[1-[4-(2-benzhydryloxyethyl)piperazin-1-yl]ethylcarbamoyl]benzoic acid?
The InChIKey is OWRSWBUVQLUUMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O4/c1-22(30-28(33)25-14-8-9-15-26(25)29(34)35)32-18-16-31(17-19-32)20-21-36-27(23-10-4-2-5-11-23)24-12-6-3-7-13-24/h2-15,22,27H,16-21H2,1H3,(H,30,33)(H,34,35).
What are the key properties of 2-[1-[4-(2-benzhydryloxyethyl)piperazin-1-yl]ethylcarbamoyl]benzoic acid?
2-[1-[4-(2-benzhydryloxyethyl)piperazin-1-yl]ethylcarbamoyl]benzoic acid has a molecular weight of 487.60 g/mol, XLogP of 3.88, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(2-benzhydryloxyethyl)piperazin-1-yl]ethylcarbamoyl]benzoic acid is sourced from PubChem (CID 19862572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).