ethyl (E)-3-[6-[(1-benzoylpiperidin-4-yl)amino]-3-pyridinyl]prop-2-enoate

C22H25N3O3 — CID 86603645

IUPACethyl (E)-3-[6-[(1-benzoylpiperidin-4-yl)amino]-3-pyridinyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NC2CCN(C(=O)c3ccccc3)CC2)nc1
InChIInChI=1S/C22H25N3O3/c1-2-28-21(26)11-9-17-8-10-20(23-16-17)24-19-12-14-25(15-13-19)22(27)18-6-4-3-5-7-18/h3-11,16,19H,2,12-15H2,1H3,(H,23,24)/b11-9+
InChIKeyYKRUTJWRZWUBDZ-PKNBQFBNSA-N
MW379.46 g/mol
LogP3.37
Rot. Bonds6

About ethyl (E)-3-[6-[(1-benzoylpiperidin-4-yl)amino]-3-pyridinyl]prop-2-enoate

ethyl (E)-3-[6-[(1-benzoylpiperidin-4-yl)amino]-3-pyridinyl]prop-2-enoate (PubChem CID 86603645) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is ethyl (E)-3-[6-[(1-benzoylpiperidin-4-yl)amino]-3-pyridinyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[6-[(1-benzoylpiperidin-4-yl)amino]-3-pyridinyl]prop-2-enoate
PubChem CID86603645
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Nameethyl (E)-3-[6-[(1-benzoylpiperidin-4-yl)amino]-3-pyridinyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NC2CCN(C(=O)c3ccccc3)CC2)nc1
InChIInChI=1S/C22H25N3O3/c1-2-28-21(26)11-9-17-8-10-20(23-16-17)24-19-12-14-25(15-13-19)22(27)18-6-4-3-5-7-18/h3-11,16,19H,2,12-15H2,1H3,(H,23,24)/b11-9+
InChIKeyYKRUTJWRZWUBDZ-PKNBQFBNSA-N
XLogP3.37
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[6-[(1-benzoylpiperidin-4-yl)amino]-3-pyridinyl]prop-2-enoic acid
CID 68962538
ethyl (E)-3-[6-[[(3R)-1-(piperidine-1-carbonyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoate
CID 140500490
(E)-N-hydroxy-3-[6-[[1-(4-methylbenzoyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enamide
CID 87637895
3-[6-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoic acid
CID 68960944
(E)-3-[6-[[1-(4-fluorobenzoyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoic acid
CID 68963274
3-[6-[[(3R)-1-benzoylpyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride
CID 173125304
(E)-N-hydroxy-3-[6-[[1-(4-methylbenzoyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enamide;hydrochloride
CID 87637894
ethyl (E)-3-[5-chloro-6-[[1-(3-chlorobenzoyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoate
CID 140500617
(E)-3-[6-[[1-(4-fluorobenzoyl)piperidin-4-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 87637357
ethyl 3-[6-[[(3R)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoate
CID 90694133
ethyl (E)-3-[4-[[1-(pyridine-4-carbonyl)piperidine-4-carbonyl]amino]phenyl]prop-2-enoate
CID 39692779
[4-[(3-ethoxypyrazin-2-yl)amino]piperidin-1-yl]-phenylmethanone
CID 87053000

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[6-[(1-benzoylpiperidin-4-yl)amino]-3-pyridinyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[6-[(1-benzoylpiperidin-4-yl)amino]-3-pyridinyl]prop-2-enoate (CID 86603645) is ethyl (E)-3-[6-[(1-benzoylpiperidin-4-yl)amino]-3-pyridinyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[6-[(1-benzoylpiperidin-4-yl)amino]-3-pyridinyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[6-[(1-benzoylpiperidin-4-yl)amino]-3-pyridinyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(NC2CCN(C(=O)c3ccccc3)CC2)nc1.
What is the InChIKey of ethyl (E)-3-[6-[(1-benzoylpiperidin-4-yl)amino]-3-pyridinyl]prop-2-enoate?
The InChIKey is YKRUTJWRZWUBDZ-PKNBQFBNSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-2-28-21(26)11-9-17-8-10-20(23-16-17)24-19-12-14-25(15-13-19)22(27)18-6-4-3-5-7-18/h3-11,16,19H,2,12-15H2,1H3,(H,23,24)/b11-9+.
What are the key properties of ethyl (E)-3-[6-[(1-benzoylpiperidin-4-yl)amino]-3-pyridinyl]prop-2-enoate?
ethyl (E)-3-[6-[(1-benzoylpiperidin-4-yl)amino]-3-pyridinyl]prop-2-enoate has a molecular weight of 379.46 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[6-[(1-benzoylpiperidin-4-yl)amino]-3-pyridinyl]prop-2-enoate is sourced from PubChem (CID 86603645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).