N-[4-[(4-pentylcyclohexyl)oxymethyl]cyclohexyl]prop-2-enamide

C21H37NO2 — CID 134245434

IUPACN-[4-[(4-pentylcyclohexyl)oxymethyl]cyclohexyl]prop-2-enamide
SMILESC=CC(=O)NC1CCC(COC2CCC(CCCCC)CC2)CC1
InChIInChI=1S/C21H37NO2/c1-3-5-6-7-17-10-14-20(15-11-17)24-16-18-8-12-19(13-9-18)22-21(23)4-2/h4,17-20H,2-3,5-16H2,1H3,(H,22,23)
InChIKeyAEFFTWRPZRBWMA-UHFFFAOYSA-N
MW335.53 g/mol
LogP5.00
Rot. Bonds9

About N-[4-[(4-pentylcyclohexyl)oxymethyl]cyclohexyl]prop-2-enamide

N-[4-[(4-pentylcyclohexyl)oxymethyl]cyclohexyl]prop-2-enamide (PubChem CID 134245434) has the molecular formula C21H37NO2 and a molecular weight of 335.53 g/mol. Its IUPAC name is N-[4-[(4-pentylcyclohexyl)oxymethyl]cyclohexyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[(4-pentylcyclohexyl)oxymethyl]cyclohexyl]prop-2-enamide
PubChem CID134245434
Molecular FormulaC21H37NO2
Molecular Weight335.53 g/mol
Exact Mass335.28
IUPAC NameN-[4-[(4-pentylcyclohexyl)oxymethyl]cyclohexyl]prop-2-enamide
SMILESC=CC(=O)NC1CCC(COC2CCC(CCCCC)CC2)CC1
InChIInChI=1S/C21H37NO2/c1-3-5-6-7-17-10-14-20(15-11-17)24-16-18-8-12-19(13-9-18)22-21(23)4-2/h4,17-20H,2-3,5-16H2,1H3,(H,22,23)
InChIKeyAEFFTWRPZRBWMA-UHFFFAOYSA-N
XLogP5.00
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.53
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-pentylcyclohexyl)oxymethyl]cyclohexyl]prop-2-enamide?
The IUPAC name of N-[4-[(4-pentylcyclohexyl)oxymethyl]cyclohexyl]prop-2-enamide (CID 134245434) is N-[4-[(4-pentylcyclohexyl)oxymethyl]cyclohexyl]prop-2-enamide.
What is the SMILES notation for N-[4-[(4-pentylcyclohexyl)oxymethyl]cyclohexyl]prop-2-enamide?
The canonical SMILES for N-[4-[(4-pentylcyclohexyl)oxymethyl]cyclohexyl]prop-2-enamide is C=CC(=O)NC1CCC(COC2CCC(CCCCC)CC2)CC1.
What is the InChIKey of N-[4-[(4-pentylcyclohexyl)oxymethyl]cyclohexyl]prop-2-enamide?
The InChIKey is AEFFTWRPZRBWMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37NO2/c1-3-5-6-7-17-10-14-20(15-11-17)24-16-18-8-12-19(13-9-18)22-21(23)4-2/h4,17-20H,2-3,5-16H2,1H3,(H,22,23).
What are the key properties of N-[4-[(4-pentylcyclohexyl)oxymethyl]cyclohexyl]prop-2-enamide?
N-[4-[(4-pentylcyclohexyl)oxymethyl]cyclohexyl]prop-2-enamide has a molecular weight of 335.53 g/mol, XLogP of 5.00, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-pentylcyclohexyl)oxymethyl]cyclohexyl]prop-2-enamide is sourced from PubChem (CID 134245434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).