5-[(4-methoxybenzoyl)amino]-2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid

C27H35N3O4 — CID 50806956

IUPAC5-[(4-methoxybenzoyl)amino]-2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid
SMILESCOc1ccc(C(=O)Nc2ccc(N3CCC(CCN4CCCCC4)CC3)c(C(=O)O)c2)cc1
InChIInChI=1S/C27H35N3O4/c1-34-23-8-5-21(6-9-23)26(31)28-22-7-10-25(24(19-22)27(32)33)30-17-12-20(13-18-30)11-16-29-14-3-2-4-15-29/h5-10,19-20H,2-4,11-18H2,1H3,(H,28,31)(H,32,33)
InChIKeyQJNOZHSQPSKYRM-UHFFFAOYSA-N
MW465.59 g/mol
LogP4.74
Rot. Bonds8

About 5-[(4-methoxybenzoyl)amino]-2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid

5-[(4-methoxybenzoyl)amino]-2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid (PubChem CID 50806956) has the molecular formula C27H35N3O4 and a molecular weight of 465.59 g/mol. Its IUPAC name is 5-[(4-methoxybenzoyl)amino]-2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid.

Molecular Properties

Compound Name5-[(4-methoxybenzoyl)amino]-2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid
PubChem CID50806956
Molecular FormulaC27H35N3O4
Molecular Weight465.59 g/mol
Exact Mass465.26
IUPAC Name5-[(4-methoxybenzoyl)amino]-2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid
SMILESCOc1ccc(C(=O)Nc2ccc(N3CCC(CCN4CCCCC4)CC3)c(C(=O)O)c2)cc1
InChIInChI=1S/C27H35N3O4/c1-34-23-8-5-21(6-9-23)26(31)28-22-7-10-25(24(19-22)27(32)33)30-17-12-20(13-18-30)11-16-29-14-3-2-4-15-29/h5-10,19-20H,2-4,11-18H2,1H3,(H,28,31)(H,32,33)
InChIKeyQJNOZHSQPSKYRM-UHFFFAOYSA-N
XLogP4.74
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.59
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

5-acetamido-2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid
CID 50806957
5-[(2-fluorobenzoyl)amino]-2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146060882
4-methoxy-N-[2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]-3-pyridinyl]benzamide
CID 53307637
5-benzamido-2-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146060849
5-[(4-methoxybenzoyl)amino]-N-(1-phenylethyl)-2-piperidin-1-ylbenzamide
CID 4302536
5-[(3-methylphenyl)sulfonylamino]-2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid
CID 50766923
N-[3-chloro-7-methyl-8-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]cycloocta-1,3,7-trien-1-yl]-4-methoxybenzamide
CID 123320434
N-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-4-methoxybenzamide
CID 17102771
cis-(1R,2S)-2-[[3-[(4-methoxyphenyl)carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 27109489
5-[(4-bromobenzoyl)amino]-2-(4-methylpiperidin-1-yl)benzoic acid
CID 50807368
N-(3-ethoxypropyl)-5-[(4-methoxybenzoyl)amino]-2-(4-methylpiperidin-1-yl)benzamide
CID 3439444
4-methoxy-N-[4-[4-[(2R)-2-phenylbutanoyl]piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]benzamide
CID 98292724

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methoxybenzoyl)amino]-2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid?
The IUPAC name of 5-[(4-methoxybenzoyl)amino]-2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid (CID 50806956) is 5-[(4-methoxybenzoyl)amino]-2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid.
What is the SMILES notation for 5-[(4-methoxybenzoyl)amino]-2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid?
The canonical SMILES for 5-[(4-methoxybenzoyl)amino]-2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid is COc1ccc(C(=O)Nc2ccc(N3CCC(CCN4CCCCC4)CC3)c(C(=O)O)c2)cc1.
What is the InChIKey of 5-[(4-methoxybenzoyl)amino]-2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid?
The InChIKey is QJNOZHSQPSKYRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O4/c1-34-23-8-5-21(6-9-23)26(31)28-22-7-10-25(24(19-22)27(32)33)30-17-12-20(13-18-30)11-16-29-14-3-2-4-15-29/h5-10,19-20H,2-4,11-18H2,1H3,(H,28,31)(H,32,33).
What are the key properties of 5-[(4-methoxybenzoyl)amino]-2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid?
5-[(4-methoxybenzoyl)amino]-2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid has a molecular weight of 465.59 g/mol, XLogP of 4.74, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methoxybenzoyl)amino]-2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid is sourced from PubChem (CID 50806956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).