N-[(3R,4S)-1-(cyclopent-3-ene-1-carbonyl)-3-ethylpiperidin-4-yl]-3-phenylprop-2-enamide

C22H28N2O2 — CID 171321956

IUPACN-[(3R,4S)-1-(cyclopent-3-ene-1-carbonyl)-3-ethylpiperidin-4-yl]-3-phenylprop-2-enamide
SMILESCC[C@@H]1CN(C(=O)C2CC=CC2)CC[C@@H]1NC(=O)C=Cc1ccccc1
InChIInChI=1S/C22H28N2O2/c1-2-18-16-24(22(26)19-10-6-7-11-19)15-14-20(18)23-21(25)13-12-17-8-4-3-5-9-17/h3-9,12-13,18-20H,2,10-11,14-16H2,1H3,(H,23,25)/t18-,20+/m1/s1
InChIKeyZIULUSQTTXQYPS-QUCCMNQESA-N
MW352.48 g/mol
LogP3.41
Rot. Bonds5

About N-[(3R,4S)-1-(cyclopent-3-ene-1-carbonyl)-3-ethylpiperidin-4-yl]-3-phenylprop-2-enamide

N-[(3R,4S)-1-(cyclopent-3-ene-1-carbonyl)-3-ethylpiperidin-4-yl]-3-phenylprop-2-enamide (PubChem CID 171321956) has the molecular formula C22H28N2O2 and a molecular weight of 352.48 g/mol. Its IUPAC name is N-[(3R,4S)-1-(cyclopent-3-ene-1-carbonyl)-3-ethylpiperidin-4-yl]-3-phenylprop-2-enamide.

Molecular Properties

Compound NameN-[(3R,4S)-1-(cyclopent-3-ene-1-carbonyl)-3-ethylpiperidin-4-yl]-3-phenylprop-2-enamide
PubChem CID171321956
Molecular FormulaC22H28N2O2
Molecular Weight352.48 g/mol
Exact Mass352.22
IUPAC NameN-[(3R,4S)-1-(cyclopent-3-ene-1-carbonyl)-3-ethylpiperidin-4-yl]-3-phenylprop-2-enamide
SMILESCC[C@@H]1CN(C(=O)C2CC=CC2)CC[C@@H]1NC(=O)C=Cc1ccccc1
InChIInChI=1S/C22H28N2O2/c1-2-18-16-24(22(26)19-10-6-7-11-19)15-14-20(18)23-21(25)13-12-17-8-4-3-5-9-17/h3-9,12-13,18-20H,2,10-11,14-16H2,1H3,(H,23,25)/t18-,20+/m1/s1
InChIKeyZIULUSQTTXQYPS-QUCCMNQESA-N
XLogP3.41
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[(1S,2S,4S)-4-(4-fluoropiperidine-1-carbonyl)-2-hydroxycyclopentyl]-3-phenylprop-2-enamide
CID 165425002
cyclopropyl-[3-methyl-4-(3-phenylprop-2-enylamino)piperidin-1-yl]methanone
CID 71927484
(2S)-2-[[(3R,4S)-1-(cyclopropanecarbonyl)-3-ethylpiperidin-4-yl]amino]-2-phenylacetamide
CID 97026831
(E)-N-[2-(hydroxymethyl)cyclopentyl]-3-phenylprop-2-enamide
CID 103751614
(E)-3-phenyl-N-[(1S,2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]cyclohexyl]prop-2-enamide
CID 1334632
cyclopropyl-[3-ethyl-4-(1-phenylpropylamino)piperidin-1-yl]methanone
CID 71927637
(E)-3-phenyl-N-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]prop-2-enamide
CID 127179670
(E)-N-[1-[2-(2-ethoxyphenoxy)acetyl]piperidin-4-yl]-3-phenylprop-2-enamide
CID 108564948
(E)-N-[1-[2-(4-ethoxyphenoxy)acetyl]piperidin-4-yl]-3-phenylprop-2-enamide
CID 108566451
(E)-N-[(8S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]-3-phenylprop-2-enamide
CID 138380557
(E)-N-(2-hydroxycyclohexyl)-3-phenylprop-2-enamide
CID 14965451
(3-amino-4-methylpiperidin-1-yl)-cyclopent-3-en-1-ylmethanone
CID 64767643

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-1-(cyclopent-3-ene-1-carbonyl)-3-ethylpiperidin-4-yl]-3-phenylprop-2-enamide?
The IUPAC name of N-[(3R,4S)-1-(cyclopent-3-ene-1-carbonyl)-3-ethylpiperidin-4-yl]-3-phenylprop-2-enamide (CID 171321956) is N-[(3R,4S)-1-(cyclopent-3-ene-1-carbonyl)-3-ethylpiperidin-4-yl]-3-phenylprop-2-enamide.
What is the SMILES notation for N-[(3R,4S)-1-(cyclopent-3-ene-1-carbonyl)-3-ethylpiperidin-4-yl]-3-phenylprop-2-enamide?
The canonical SMILES for N-[(3R,4S)-1-(cyclopent-3-ene-1-carbonyl)-3-ethylpiperidin-4-yl]-3-phenylprop-2-enamide is CC[C@@H]1CN(C(=O)C2CC=CC2)CC[C@@H]1NC(=O)C=Cc1ccccc1.
What is the InChIKey of N-[(3R,4S)-1-(cyclopent-3-ene-1-carbonyl)-3-ethylpiperidin-4-yl]-3-phenylprop-2-enamide?
The InChIKey is ZIULUSQTTXQYPS-QUCCMNQESA-N. The full InChI is InChI=1S/C22H28N2O2/c1-2-18-16-24(22(26)19-10-6-7-11-19)15-14-20(18)23-21(25)13-12-17-8-4-3-5-9-17/h3-9,12-13,18-20H,2,10-11,14-16H2,1H3,(H,23,25)/t18-,20+/m1/s1.
What are the key properties of N-[(3R,4S)-1-(cyclopent-3-ene-1-carbonyl)-3-ethylpiperidin-4-yl]-3-phenylprop-2-enamide?
N-[(3R,4S)-1-(cyclopent-3-ene-1-carbonyl)-3-ethylpiperidin-4-yl]-3-phenylprop-2-enamide has a molecular weight of 352.48 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-1-(cyclopent-3-ene-1-carbonyl)-3-ethylpiperidin-4-yl]-3-phenylprop-2-enamide is sourced from PubChem (CID 171321956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).