(E)-N-[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]cyclohexyl]-3-phenylprop-2-enamide

C21H28N2O3 — CID 169416396

IUPAC(E)-N-[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]cyclohexyl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)NC1CCC(C(=O)N2CCC[C@H]2CO)CC1
InChIInChI=1S/C21H28N2O3/c24-15-19-7-4-14-23(19)21(26)17-9-11-18(12-10-17)22-20(25)13-8-16-5-2-1-3-6-16/h1-3,5-6,8,13,17-19,24H,4,7,9-12,14-15H2,(H,22,25)/b13-8+/t17?,18?,19-/m0/s1
InChIKeyAEOFGOVJBGRKTI-PWMSCYBSSA-N
MW356.47 g/mol
LogP2.36
Rot. Bonds5

About (E)-N-[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]cyclohexyl]-3-phenylprop-2-enamide

(E)-N-[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]cyclohexyl]-3-phenylprop-2-enamide (PubChem CID 169416396) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is (E)-N-[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]cyclohexyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]cyclohexyl]-3-phenylprop-2-enamide
PubChem CID169416396
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Name(E)-N-[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]cyclohexyl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)NC1CCC(C(=O)N2CCC[C@H]2CO)CC1
InChIInChI=1S/C21H28N2O3/c24-15-19-7-4-14-23(19)21(26)17-9-11-18(12-10-17)22-20(25)13-8-16-5-2-1-3-6-16/h1-3,5-6,8,13,17-19,24H,4,7,9-12,14-15H2,(H,22,25)/b13-8+/t17?,18?,19-/m0/s1
InChIKeyAEOFGOVJBGRKTI-PWMSCYBSSA-N
XLogP2.36
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[2-(hydroxymethyl)azepan-1-yl]-3-phenylprop-2-en-1-one
CID 116635920
3-(3-phenylprop-2-enoylamino)cyclopentane-1-carboxylic acid
CID 77110063
(E)-N-cycloheptyl-3-phenylprop-2-enamide
CID 6027758
(E)-3-phenyl-N-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]prop-2-enamide
CID 127179670
2,3-dihydro-1H-inden-2-yl-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 54377731
cyclopentyl-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 79030199
4-(3-phenylprop-2-enoylamino)-N-(thiolan-3-yl)cyclohexane-1-carboxamide
CID 171339404
4-[[(E)-3-phenylprop-2-enoyl]amino]-N-(thiolan-3-yl)cyclohexane-1-carboxamide
CID 169417135
1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridin-3-ylprop-2-en-1-one
CID 61411290
(E)-N-[1-(oxolane-2-carbonyl)piperidin-4-yl]-3-phenylprop-2-enamide
CID 108566021
4-[2-[(E)-2-phenylethenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 120674645
(E)-N-[(8S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]-3-phenylprop-2-enamide
CID 138380557

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]cyclohexyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]cyclohexyl]-3-phenylprop-2-enamide (CID 169416396) is (E)-N-[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]cyclohexyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]cyclohexyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]cyclohexyl]-3-phenylprop-2-enamide is O=C(/C=C/c1ccccc1)NC1CCC(C(=O)N2CCC[C@H]2CO)CC1.
What is the InChIKey of (E)-N-[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]cyclohexyl]-3-phenylprop-2-enamide?
The InChIKey is AEOFGOVJBGRKTI-PWMSCYBSSA-N. The full InChI is InChI=1S/C21H28N2O3/c24-15-19-7-4-14-23(19)21(26)17-9-11-18(12-10-17)22-20(25)13-8-16-5-2-1-3-6-16/h1-3,5-6,8,13,17-19,24H,4,7,9-12,14-15H2,(H,22,25)/b13-8+/t17?,18?,19-/m0/s1.
What are the key properties of (E)-N-[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]cyclohexyl]-3-phenylprop-2-enamide?
(E)-N-[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]cyclohexyl]-3-phenylprop-2-enamide has a molecular weight of 356.47 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]cyclohexyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 169416396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).