4-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]benzoic acid;hydrochloride

C21H28ClN3O4 — CID 70094187

IUPAC4-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]benzoic acid;hydrochloride
SMILESCl.O=C(O)c1ccc(NC(=O)[C@@H]2CCCN(C(=O)/C=C/C3CCNCC3)C2)cc1
InChIInChI=1S/C21H27N3O4.ClH/c25-19(8-3-15-9-11-22-12-10-15)24-13-1-2-17(14-24)20(26)23-18-6-4-16(5-7-18)21(27)28;/h3-8,15,17,22H,1-2,9-14H2,(H,23,26)(H,27,28);1H/b8-3+;/t17-;/m1./s1
InChIKeyFOHYWUBMJLLDLS-WCWJSKHOSA-N
MW421.93 g/mol
LogP2.54
Rot. Bonds5

About 4-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]benzoic acid;hydrochloride

4-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]benzoic acid;hydrochloride (PubChem CID 70094187) has the molecular formula C21H28ClN3O4 and a molecular weight of 421.93 g/mol. Its IUPAC name is 4-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]benzoic acid;hydrochloride.

Molecular Properties

Compound Name4-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]benzoic acid;hydrochloride
PubChem CID70094187
Molecular FormulaC21H28ClN3O4
Molecular Weight421.93 g/mol
Exact Mass421.18
IUPAC Name4-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]benzoic acid;hydrochloride
SMILESCl.O=C(O)c1ccc(NC(=O)[C@@H]2CCCN(C(=O)/C=C/C3CCNCC3)C2)cc1
InChIInChI=1S/C21H27N3O4.ClH/c25-19(8-3-15-9-11-22-12-10-15)24-13-1-2-17(14-24)20(26)23-18-6-4-16(5-7-18)21(27)28;/h3-8,15,17,22H,1-2,9-14H2,(H,23,26)(H,27,28);1H/b8-3+;/t17-;/m1./s1
InChIKeyFOHYWUBMJLLDLS-WCWJSKHOSA-N
XLogP2.54
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.93
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]benzoic acid;hydrochloride with MolForge

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Related Compounds

3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoic acid
CID 70092913
4-[(1-carbamoylpiperidine-3-carbonyl)amino]benzoic acid
CID 43170125
3-cyclopropyl-3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoic acid
CID 70090813
(3S)-3-[[(3R)-1-[(Z)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]pent-4-ynoic acid
CID 86758041
tert-butyl 4-[3-[3-[(4-ethoxycarbonylphenyl)carbamoyl]piperidin-1-yl]-3-oxoprop-1-enyl]piperidine-1-carboxylate
CID 70094699
tert-butyl 4-[(E)-3-[(3R)-3-[(4-ethoxycarbonylphenyl)carbamoyl]piperidin-1-yl]-3-oxoprop-1-enyl]piperidine-1-carboxylate
CID 70094693
5-(3,4-dimethoxyphenyl)-3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]pentanoic acid
CID 70093559
(2S)-3-(3-methyl-1,2-oxazol-5-yl)-2-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoic acid
CID 70094633
(3S)-1-acetyl-N-(4-carbamoylphenyl)piperidine-3-carboxamide
CID 9207172
(3S)-3-N-(4-fluorophenyl)-1-N-phenylpiperidine-1,3-dicarboxamide
CID 9070375
N-[4-(1,4-diazepane-1-carbonyl)phenyl]cyclopropanecarboxamide;hydrochloride
CID 119418264
N-(4-acetylphenyl)-1-(2,2,2-trifluoroacetyl)piperidine-3-carboxamide
CID 110344318

Frequently Asked Questions

What is the IUPAC name of 4-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]benzoic acid;hydrochloride?
The IUPAC name of 4-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]benzoic acid;hydrochloride (CID 70094187) is 4-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]benzoic acid;hydrochloride.
What is the SMILES notation for 4-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]benzoic acid;hydrochloride?
The canonical SMILES for 4-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]benzoic acid;hydrochloride is Cl.O=C(O)c1ccc(NC(=O)[C@@H]2CCCN(C(=O)/C=C/C3CCNCC3)C2)cc1.
What is the InChIKey of 4-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]benzoic acid;hydrochloride?
The InChIKey is FOHYWUBMJLLDLS-WCWJSKHOSA-N. The full InChI is InChI=1S/C21H27N3O4.ClH/c25-19(8-3-15-9-11-22-12-10-15)24-13-1-2-17(14-24)20(26)23-18-6-4-16(5-7-18)21(27)28;/h3-8,15,17,22H,1-2,9-14H2,(H,23,26)(H,27,28);1H/b8-3+;/t17-;/m1./s1.
What are the key properties of 4-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]benzoic acid;hydrochloride?
4-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]benzoic acid;hydrochloride has a molecular weight of 421.93 g/mol, XLogP of 2.54, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]benzoic acid;hydrochloride is sourced from PubChem (CID 70094187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).