N-[1-(hydroxymethyl)-3-methylcyclohexyl]-3-(4-methylphenyl)prop-2-enamide

C18H25NO2 — CID 76946111

IUPACN-[1-(hydroxymethyl)-3-methylcyclohexyl]-3-(4-methylphenyl)prop-2-enamide
SMILESCc1ccc(C=CC(=O)NC2(CO)CCCC(C)C2)cc1
InChIInChI=1S/C18H25NO2/c1-14-5-7-16(8-6-14)9-10-17(21)19-18(13-20)11-3-4-15(2)12-18/h5-10,15,20H,3-4,11-13H2,1-2H3,(H,19,21)
InChIKeyWIFKHXKVFLAPBD-UHFFFAOYSA-N
MW287.40 g/mol
LogP3.07
Rot. Bonds4

About N-[1-(hydroxymethyl)-3-methylcyclohexyl]-3-(4-methylphenyl)prop-2-enamide

N-[1-(hydroxymethyl)-3-methylcyclohexyl]-3-(4-methylphenyl)prop-2-enamide (PubChem CID 76946111) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is N-[1-(hydroxymethyl)-3-methylcyclohexyl]-3-(4-methylphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[1-(hydroxymethyl)-3-methylcyclohexyl]-3-(4-methylphenyl)prop-2-enamide
PubChem CID76946111
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC NameN-[1-(hydroxymethyl)-3-methylcyclohexyl]-3-(4-methylphenyl)prop-2-enamide
SMILESCc1ccc(C=CC(=O)NC2(CO)CCCC(C)C2)cc1
InChIInChI=1S/C18H25NO2/c1-14-5-7-16(8-6-14)9-10-17(21)19-18(13-20)11-3-4-15(2)12-18/h5-10,15,20H,3-4,11-13H2,1-2H3,(H,19,21)
InChIKeyWIFKHXKVFLAPBD-UHFFFAOYSA-N
XLogP3.07
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(hydroxymethyl)-3-methylcyclohexyl]-3-(4-methylphenyl)prop-2-enamide?
The IUPAC name of N-[1-(hydroxymethyl)-3-methylcyclohexyl]-3-(4-methylphenyl)prop-2-enamide (CID 76946111) is N-[1-(hydroxymethyl)-3-methylcyclohexyl]-3-(4-methylphenyl)prop-2-enamide.
What is the SMILES notation for N-[1-(hydroxymethyl)-3-methylcyclohexyl]-3-(4-methylphenyl)prop-2-enamide?
The canonical SMILES for N-[1-(hydroxymethyl)-3-methylcyclohexyl]-3-(4-methylphenyl)prop-2-enamide is Cc1ccc(C=CC(=O)NC2(CO)CCCC(C)C2)cc1.
What is the InChIKey of N-[1-(hydroxymethyl)-3-methylcyclohexyl]-3-(4-methylphenyl)prop-2-enamide?
The InChIKey is WIFKHXKVFLAPBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO2/c1-14-5-7-16(8-6-14)9-10-17(21)19-18(13-20)11-3-4-15(2)12-18/h5-10,15,20H,3-4,11-13H2,1-2H3,(H,19,21).
What are the key properties of N-[1-(hydroxymethyl)-3-methylcyclohexyl]-3-(4-methylphenyl)prop-2-enamide?
N-[1-(hydroxymethyl)-3-methylcyclohexyl]-3-(4-methylphenyl)prop-2-enamide has a molecular weight of 287.40 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(hydroxymethyl)-3-methylcyclohexyl]-3-(4-methylphenyl)prop-2-enamide is sourced from PubChem (CID 76946111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).