(3R)-6-(4-ethoxyphenyl)-3-[4-[[(3Z)-hexa-1,3,5-trien-2-yl]amino]piperidine-1-carbonyl]-N-hydroxyhexanamide

C26H37N3O4 — CID 143172671

IUPAC(3R)-6-(4-ethoxyphenyl)-3-[4-[[(3Z)-hexa-1,3,5-trien-2-yl]amino]piperidine-1-carbonyl]-N-hydroxyhexanamide
SMILESC=C/C=C\C(=C)NC1CCN(C(=O)[C@H](CCCc2ccc(OCC)cc2)CC(=O)NO)CC1
InChIInChI=1S/C26H37N3O4/c1-4-6-8-20(3)27-23-15-17-29(18-16-23)26(31)22(19-25(30)28-32)10-7-9-21-11-13-24(14-12-21)33-5-2/h4,6,8,11-14,22-23,27,32H,1,3,5,7,9-10,15-19H2,2H3,(H,28,30)/b8-6-/t22-/m1/s1
InChIKeyKENSTBGCTPEDIT-IOOHMRRSSA-N
MW455.60 g/mol
LogP3.76
Rot. Bonds13

About (3R)-6-(4-ethoxyphenyl)-3-[4-[[(3Z)-hexa-1,3,5-trien-2-yl]amino]piperidine-1-carbonyl]-N-hydroxyhexanamide

(3R)-6-(4-ethoxyphenyl)-3-[4-[[(3Z)-hexa-1,3,5-trien-2-yl]amino]piperidine-1-carbonyl]-N-hydroxyhexanamide (PubChem CID 143172671) has the molecular formula C26H37N3O4 and a molecular weight of 455.60 g/mol. Its IUPAC name is (3R)-6-(4-ethoxyphenyl)-3-[4-[[(3Z)-hexa-1,3,5-trien-2-yl]amino]piperidine-1-carbonyl]-N-hydroxyhexanamide.

Molecular Properties

Compound Name(3R)-6-(4-ethoxyphenyl)-3-[4-[[(3Z)-hexa-1,3,5-trien-2-yl]amino]piperidine-1-carbonyl]-N-hydroxyhexanamide
PubChem CID143172671
Molecular FormulaC26H37N3O4
Molecular Weight455.60 g/mol
Exact Mass455.28
IUPAC Name(3R)-6-(4-ethoxyphenyl)-3-[4-[[(3Z)-hexa-1,3,5-trien-2-yl]amino]piperidine-1-carbonyl]-N-hydroxyhexanamide
SMILESC=C/C=C\C(=C)NC1CCN(C(=O)[C@H](CCCc2ccc(OCC)cc2)CC(=O)NO)CC1
InChIInChI=1S/C26H37N3O4/c1-4-6-8-20(3)27-23-15-17-29(18-16-23)26(31)22(19-25(30)28-32)10-7-9-21-11-13-24(14-12-21)33-5-2/h4,6,8,11-14,22-23,27,32H,1,3,5,7,9-10,15-19H2,2H3,(H,28,30)/b8-6-/t22-/m1/s1
InChIKeyKENSTBGCTPEDIT-IOOHMRRSSA-N
XLogP3.76
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.60
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2S,3R)-3-[4-[acetyl(methyl)amino]piperidine-1-carbonyl]-6-(4-ethoxyphenyl)-N,2-dihydroxyhexanamide
CID 11662365
ethyl 4-[4-(4-tert-butylphenyl)butanoylamino]piperidine-1-carboxylate
CID 110355792
2-chloroethyl 4-[[2-(4-ethoxyphenyl)acetyl]amino]piperidine-1-carboxylate
CID 108561337
ethyl 4-[(4-ethoxybenzoyl)amino]piperidine-1-carboxylate
CID 31542192
N-[1-(2-ethylbutanoyl)piperidin-4-yl]-3-(4-methoxyphenyl)propanamide
CID 55949745
N-[1-[2-(4-ethoxyphenyl)acetyl]piperidin-4-yl]-2-ethylbutanamide
CID 108555615
butyl 4-[[2-(4-propylphenoxy)acetyl]amino]piperidine-1-carboxylate
CID 108560933
(2S,3R)-3-(4-benzylpiperazine-1-carbonyl)-6-(4-ethoxyphenyl)-N,2-dihydroxyhexanamide
CID 11547288
ethyl 4-[4-[[2-(4-ethoxyphenyl)acetyl]amino]piperidin-1-yl]-4-oxobutanoate
CID 108561322
N-[1-(4-chlorobutanoyl)piperidin-4-yl]-2-(4-ethoxyphenoxy)acetamide
CID 108562203
(2R)-1-(4-benzylpiperidin-1-yl)-5-(4-ethoxyphenyl)-2-[(1S)-1-hydroxy-2-(hydroxyamino)oxyethyl]pentan-1-one
CID 70833409
tert-butyl (2S)-4-[(2R)-5-(4-ethoxyphenyl)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]pentanoyl]-2-methylpiperazine-1-carboxylate
CID 11641727

Frequently Asked Questions

What is the IUPAC name of (3R)-6-(4-ethoxyphenyl)-3-[4-[[(3Z)-hexa-1,3,5-trien-2-yl]amino]piperidine-1-carbonyl]-N-hydroxyhexanamide?
The IUPAC name of (3R)-6-(4-ethoxyphenyl)-3-[4-[[(3Z)-hexa-1,3,5-trien-2-yl]amino]piperidine-1-carbonyl]-N-hydroxyhexanamide (CID 143172671) is (3R)-6-(4-ethoxyphenyl)-3-[4-[[(3Z)-hexa-1,3,5-trien-2-yl]amino]piperidine-1-carbonyl]-N-hydroxyhexanamide.
What is the SMILES notation for (3R)-6-(4-ethoxyphenyl)-3-[4-[[(3Z)-hexa-1,3,5-trien-2-yl]amino]piperidine-1-carbonyl]-N-hydroxyhexanamide?
The canonical SMILES for (3R)-6-(4-ethoxyphenyl)-3-[4-[[(3Z)-hexa-1,3,5-trien-2-yl]amino]piperidine-1-carbonyl]-N-hydroxyhexanamide is C=C/C=C\C(=C)NC1CCN(C(=O)[C@H](CCCc2ccc(OCC)cc2)CC(=O)NO)CC1.
What is the InChIKey of (3R)-6-(4-ethoxyphenyl)-3-[4-[[(3Z)-hexa-1,3,5-trien-2-yl]amino]piperidine-1-carbonyl]-N-hydroxyhexanamide?
The InChIKey is KENSTBGCTPEDIT-IOOHMRRSSA-N. The full InChI is InChI=1S/C26H37N3O4/c1-4-6-8-20(3)27-23-15-17-29(18-16-23)26(31)22(19-25(30)28-32)10-7-9-21-11-13-24(14-12-21)33-5-2/h4,6,8,11-14,22-23,27,32H,1,3,5,7,9-10,15-19H2,2H3,(H,28,30)/b8-6-/t22-/m1/s1.
What are the key properties of (3R)-6-(4-ethoxyphenyl)-3-[4-[[(3Z)-hexa-1,3,5-trien-2-yl]amino]piperidine-1-carbonyl]-N-hydroxyhexanamide?
(3R)-6-(4-ethoxyphenyl)-3-[4-[[(3Z)-hexa-1,3,5-trien-2-yl]amino]piperidine-1-carbonyl]-N-hydroxyhexanamide has a molecular weight of 455.60 g/mol, XLogP of 3.76, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-6-(4-ethoxyphenyl)-3-[4-[[(3Z)-hexa-1,3,5-trien-2-yl]amino]piperidine-1-carbonyl]-N-hydroxyhexanamide is sourced from PubChem (CID 143172671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).