4-[[[4-(3-ethoxypropylcarbamoyl)piperidine-1-carbonyl]amino]methyl]benzoic acid

C20H29N3O5 — CID 122019796

IUPAC4-[[[4-(3-ethoxypropylcarbamoyl)piperidine-1-carbonyl]amino]methyl]benzoic acid
SMILESCCOCCCNC(=O)C1CCN(C(=O)NCc2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C20H29N3O5/c1-2-28-13-3-10-21-18(24)16-8-11-23(12-9-16)20(27)22-14-15-4-6-17(7-5-15)19(25)26/h4-7,16H,2-3,8-14H2,1H3,(H,21,24)(H,22,27)(H,25,26)
InChIKeyGTBPYQINBRCZSV-UHFFFAOYSA-N
MW391.47 g/mol
LogP1.85
Rot. Bonds9

About 4-[[[4-(3-ethoxypropylcarbamoyl)piperidine-1-carbonyl]amino]methyl]benzoic acid

4-[[[4-(3-ethoxypropylcarbamoyl)piperidine-1-carbonyl]amino]methyl]benzoic acid (PubChem CID 122019796) has the molecular formula C20H29N3O5 and a molecular weight of 391.47 g/mol. Its IUPAC name is 4-[[[4-(3-ethoxypropylcarbamoyl)piperidine-1-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[4-(3-ethoxypropylcarbamoyl)piperidine-1-carbonyl]amino]methyl]benzoic acid
PubChem CID122019796
Molecular FormulaC20H29N3O5
Molecular Weight391.47 g/mol
Exact Mass391.21
IUPAC Name4-[[[4-(3-ethoxypropylcarbamoyl)piperidine-1-carbonyl]amino]methyl]benzoic acid
SMILESCCOCCCNC(=O)C1CCN(C(=O)NCc2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C20H29N3O5/c1-2-28-13-3-10-21-18(24)16-8-11-23(12-9-16)20(27)22-14-15-4-6-17(7-5-15)19(25)26/h4-7,16H,2-3,8-14H2,1H3,(H,21,24)(H,22,27)(H,25,26)
InChIKeyGTBPYQINBRCZSV-UHFFFAOYSA-N
XLogP1.85
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[[[4-(3-ethoxypropylcarbamoyl)piperidine-1-carbonyl]amino]methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-N-(4-tert-butylphenyl)-4-N-(3-ethoxypropyl)piperidine-1,4-dicarboxamide
CID 86986547
4-N-(3-ethoxypropyl)-1-N-(4-methylphenyl)piperidine-1,4-dicarboxamide
CID 651583
1-N-(2,6-dimethylphenyl)-4-N-(3-ethoxypropyl)piperidine-1,4-dicarboxamide
CID 86987351
1-(3-ethoxypropylcarbamoyl)piperidine-4-carboxylic acid
CID 43318547
4-[(3-ethoxypropylamino)methyl]benzoic acid;hydrochloride
CID 17157552
4-[[[4-[3-(diethylamino)propyl]piperidine-1-carbonyl]amino]methyl]benzoic acid
CID 122020849
N-(3-ethoxypropyl)-1-(3,3,3-trifluoropropanoyl)piperidine-4-carboxamide
CID 86985142
4-N-(3-ethoxypropyl)-1-N-[1-(2-methylphenyl)ethyl]piperidine-1,4-dicarboxamide
CID 86998780
4-[[3-(cyclobutanecarbonylamino)propylcarbamoylamino]methyl]benzoic acid
CID 122020332
5-[4-(3-ethoxypropylcarbamoyl)piperidin-1-yl]sulfonylfuran-2-carboxylic acid
CID 119179323
4-[2-[(1-butanoylpiperidine-4-carbonyl)amino]ethyl]benzoic acid
CID 71874985
N-(3-ethoxypropyl)-1-(3-hydroxypropyl)piperidine-4-carboxamide
CID 60500354

Frequently Asked Questions

What is the IUPAC name of 4-[[[4-(3-ethoxypropylcarbamoyl)piperidine-1-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[4-(3-ethoxypropylcarbamoyl)piperidine-1-carbonyl]amino]methyl]benzoic acid (CID 122019796) is 4-[[[4-(3-ethoxypropylcarbamoyl)piperidine-1-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[4-(3-ethoxypropylcarbamoyl)piperidine-1-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[4-(3-ethoxypropylcarbamoyl)piperidine-1-carbonyl]amino]methyl]benzoic acid is CCOCCCNC(=O)C1CCN(C(=O)NCc2ccc(C(=O)O)cc2)CC1.
What is the InChIKey of 4-[[[4-(3-ethoxypropylcarbamoyl)piperidine-1-carbonyl]amino]methyl]benzoic acid?
The InChIKey is GTBPYQINBRCZSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O5/c1-2-28-13-3-10-21-18(24)16-8-11-23(12-9-16)20(27)22-14-15-4-6-17(7-5-15)19(25)26/h4-7,16H,2-3,8-14H2,1H3,(H,21,24)(H,22,27)(H,25,26).
What are the key properties of 4-[[[4-(3-ethoxypropylcarbamoyl)piperidine-1-carbonyl]amino]methyl]benzoic acid?
4-[[[4-(3-ethoxypropylcarbamoyl)piperidine-1-carbonyl]amino]methyl]benzoic acid has a molecular weight of 391.47 g/mol, XLogP of 1.85, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-(3-ethoxypropylcarbamoyl)piperidine-1-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 122019796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).