(E)-N-(2-hydroxycyclohexyl)-3-[2-(3-methylbutylsulfanyl)phenyl]prop-2-enamide

C20H29NO2S — CID 10360346

IUPAC(E)-N-(2-hydroxycyclohexyl)-3-[2-(3-methylbutylsulfanyl)phenyl]prop-2-enamide
SMILESCC(C)CCSc1ccccc1/C=C/C(=O)NC1CCCCC1O
InChIInChI=1S/C20H29NO2S/c1-15(2)13-14-24-19-10-6-3-7-16(19)11-12-20(23)21-17-8-4-5-9-18(17)22/h3,6-7,10-12,15,17-18,22H,4-5,8-9,13-14H2,1-2H3,(H,21,23)/b12-11+
InChIKeyUCEUMVFPZYJXLM-VAWYXSNFSA-N
MW347.52 g/mol
LogP4.26
Rot. Bonds7

About (E)-N-(2-hydroxycyclohexyl)-3-[2-(3-methylbutylsulfanyl)phenyl]prop-2-enamide

(E)-N-(2-hydroxycyclohexyl)-3-[2-(3-methylbutylsulfanyl)phenyl]prop-2-enamide (PubChem CID 10360346) has the molecular formula C20H29NO2S and a molecular weight of 347.52 g/mol. Its IUPAC name is (E)-N-(2-hydroxycyclohexyl)-3-[2-(3-methylbutylsulfanyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2-hydroxycyclohexyl)-3-[2-(3-methylbutylsulfanyl)phenyl]prop-2-enamide
PubChem CID10360346
Molecular FormulaC20H29NO2S
Molecular Weight347.52 g/mol
Exact Mass347.19
IUPAC Name(E)-N-(2-hydroxycyclohexyl)-3-[2-(3-methylbutylsulfanyl)phenyl]prop-2-enamide
SMILESCC(C)CCSc1ccccc1/C=C/C(=O)NC1CCCCC1O
InChIInChI=1S/C20H29NO2S/c1-15(2)13-14-24-19-10-6-3-7-16(19)11-12-20(23)21-17-8-4-5-9-18(17)22/h3,6-7,10-12,15,17-18,22H,4-5,8-9,13-14H2,1-2H3,(H,21,23)/b12-11+
InChIKeyUCEUMVFPZYJXLM-VAWYXSNFSA-N
XLogP4.26
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.52
LogP ≤ 54.26
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)-N-[(1S,2S)-2-hydroxycyclohexyl]-3-(2-methylphenyl)prop-2-enamide
CID 104957464
(E)-N-[(1S,2S)-2-hydroxycyclohexyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 104957085
(E)-N-(2-hydroxycyclohexyl)-3-phenylprop-2-enamide
CID 14965451
(E)-3-(2,3-dichlorophenyl)-N-[(1R,2R)-2-hydroxycyclohexyl]prop-2-enamide
CID 104927217
(E)-N-(2-hydroxycyclohexyl)-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 55063839
3-(2-fluorophenyl)sulfanyl-N-(2-hydroxycyclohexyl)propanamide
CID 62358670
3-(2-fluorophenyl)sulfanyl-N-[(1R,2R)-2-hydroxycyclohexyl]propanamide
CID 104927361
(E)-N-(2-hydroxycyclohexyl)-3-(4-hydroxyphenyl)prop-2-enamide
CID 55063743
3-(furan-2-yl)-N-(2-hydroxycyclohexyl)prop-2-enamide
CID 76941530
N-(2-hydroxycyclohexyl)-3-thiophen-2-ylprop-2-enamide
CID 76941528
(E)-3-(4-fluorophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]prop-2-enamide
CID 104956851
(E)-3-phenyl-N-[(1S,2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]cyclohexyl]prop-2-enamide
CID 1334632

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-hydroxycyclohexyl)-3-[2-(3-methylbutylsulfanyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-(2-hydroxycyclohexyl)-3-[2-(3-methylbutylsulfanyl)phenyl]prop-2-enamide (CID 10360346) is (E)-N-(2-hydroxycyclohexyl)-3-[2-(3-methylbutylsulfanyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-(2-hydroxycyclohexyl)-3-[2-(3-methylbutylsulfanyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-(2-hydroxycyclohexyl)-3-[2-(3-methylbutylsulfanyl)phenyl]prop-2-enamide is CC(C)CCSc1ccccc1/C=C/C(=O)NC1CCCCC1O.
What is the InChIKey of (E)-N-(2-hydroxycyclohexyl)-3-[2-(3-methylbutylsulfanyl)phenyl]prop-2-enamide?
The InChIKey is UCEUMVFPZYJXLM-VAWYXSNFSA-N. The full InChI is InChI=1S/C20H29NO2S/c1-15(2)13-14-24-19-10-6-3-7-16(19)11-12-20(23)21-17-8-4-5-9-18(17)22/h3,6-7,10-12,15,17-18,22H,4-5,8-9,13-14H2,1-2H3,(H,21,23)/b12-11+.
What are the key properties of (E)-N-(2-hydroxycyclohexyl)-3-[2-(3-methylbutylsulfanyl)phenyl]prop-2-enamide?
(E)-N-(2-hydroxycyclohexyl)-3-[2-(3-methylbutylsulfanyl)phenyl]prop-2-enamide has a molecular weight of 347.52 g/mol, XLogP of 4.26, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-hydroxycyclohexyl)-3-[2-(3-methylbutylsulfanyl)phenyl]prop-2-enamide is sourced from PubChem (CID 10360346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).