3-[6-[[1-[(4-methylphenyl)carbamoyl]piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoic acid

C21H24N4O3 — CID 68960336

IUPAC3-[6-[[1-[(4-methylphenyl)carbamoyl]piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoic acid
SMILESCc1ccc(NC(=O)N2CCC(Nc3ccc(C=CC(=O)O)cn3)CC2)cc1
InChIInChI=1S/C21H24N4O3/c1-15-2-6-17(7-3-15)24-21(28)25-12-10-18(11-13-25)23-19-8-4-16(14-22-19)5-9-20(26)27/h2-9,14,18H,10-13H2,1H3,(H,22,23)(H,24,28)(H,26,27)
InChIKeyLUVQKUJSEJEWSI-UHFFFAOYSA-N
MW380.45 g/mol
LogP3.60
Rot. Bonds5

About 3-[6-[[1-[(4-methylphenyl)carbamoyl]piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoic acid

3-[6-[[1-[(4-methylphenyl)carbamoyl]piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoic acid (PubChem CID 68960336) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is 3-[6-[[1-[(4-methylphenyl)carbamoyl]piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[6-[[1-[(4-methylphenyl)carbamoyl]piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoic acid
PubChem CID68960336
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC Name3-[6-[[1-[(4-methylphenyl)carbamoyl]piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoic acid
SMILESCc1ccc(NC(=O)N2CCC(Nc3ccc(C=CC(=O)O)cn3)CC2)cc1
InChIInChI=1S/C21H24N4O3/c1-15-2-6-17(7-3-15)24-21(28)25-12-10-18(11-13-25)23-19-8-4-16(14-22-19)5-9-20(26)27/h2-9,14,18H,10-13H2,1H3,(H,22,23)(H,24,28)(H,26,27)
InChIKeyLUVQKUJSEJEWSI-UHFFFAOYSA-N
XLogP3.60
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[6-[[1-[(4-methylphenyl)carbamoyl]piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoic acid with MolForge

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Related Compounds

4-[[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]amino]-N-phenylpiperidine-1-carboxamide;hydrochloride
CID 87636996
(E)-3-[6-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid
CID 68959173
3-[6-[(1-benzoylpiperidin-4-yl)amino]-3-pyridinyl]prop-2-enoic acid
CID 68962538
(E)-N-hydroxy-3-[6-[[1-(4-methylbenzoyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enamide
CID 87637895
(E)-3-[6-[[1-(4-fluorobenzoyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoic acid
CID 68963274
3-[6-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoic acid
CID 68960944
(E)-N-hydroxy-3-[6-[[1-(4-methylbenzoyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enamide;hydrochloride
CID 87637894
3-[6-(piperidin-4-ylamino)-3-pyridinyl]prop-2-enoic acid;dihydrochloride
CID 68965366
(E)-3-[6-[[1-(cyclohexylmethyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoic acid
CID 68961913
3-[6-[[(3R)-1-phenylpyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid;hydrochloride
CID 68962447
(E)-3-[6-[[(3R)-1-phenylpyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid;hydrochloride
CID 68962444
1-N,4-N-bis(4-methylphenyl)piperazine-1,4-dicarboxamide
CID 4055899

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[1-[(4-methylphenyl)carbamoyl]piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of 3-[6-[[1-[(4-methylphenyl)carbamoyl]piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoic acid (CID 68960336) is 3-[6-[[1-[(4-methylphenyl)carbamoyl]piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for 3-[6-[[1-[(4-methylphenyl)carbamoyl]piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for 3-[6-[[1-[(4-methylphenyl)carbamoyl]piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoic acid is Cc1ccc(NC(=O)N2CCC(Nc3ccc(C=CC(=O)O)cn3)CC2)cc1.
What is the InChIKey of 3-[6-[[1-[(4-methylphenyl)carbamoyl]piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoic acid?
The InChIKey is LUVQKUJSEJEWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3/c1-15-2-6-17(7-3-15)24-21(28)25-12-10-18(11-13-25)23-19-8-4-16(14-22-19)5-9-20(26)27/h2-9,14,18H,10-13H2,1H3,(H,22,23)(H,24,28)(H,26,27).
What are the key properties of 3-[6-[[1-[(4-methylphenyl)carbamoyl]piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoic acid?
3-[6-[[1-[(4-methylphenyl)carbamoyl]piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoic acid has a molecular weight of 380.45 g/mol, XLogP of 3.60, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[1-[(4-methylphenyl)carbamoyl]piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 68960336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).