N-(2-methylpropyl)-5-[3-(2-methylpropylamino)-3-oxoprop-1-enyl]-4,6-dipentylcyclohex-2-ene-1-carboxamide

C28H50N2O2 — CID 72773054

IUPACN-(2-methylpropyl)-5-[3-(2-methylpropylamino)-3-oxoprop-1-enyl]-4,6-dipentylcyclohex-2-ene-1-carboxamide
SMILESCCCCCC1C=CC(C(=O)NCC(C)C)C(CCCCC)C1C=CC(=O)NCC(C)C
InChIInChI=1S/C28H50N2O2/c1-7-9-11-13-23-15-16-26(28(32)30-20-22(5)6)25(14-12-10-8-2)24(23)17-18-27(31)29-19-21(3)4/h15-18,21-26H,7-14,19-20H2,1-6H3,(H,29,31)(H,30,32)
InChIKeyMILJWJVANDMROE-UHFFFAOYSA-N
MW446.72 g/mol
LogP6.28
Rot. Bonds15

About N-(2-methylpropyl)-5-[3-(2-methylpropylamino)-3-oxoprop-1-enyl]-4,6-dipentylcyclohex-2-ene-1-carboxamide

N-(2-methylpropyl)-5-[3-(2-methylpropylamino)-3-oxoprop-1-enyl]-4,6-dipentylcyclohex-2-ene-1-carboxamide (PubChem CID 72773054) has the molecular formula C28H50N2O2 and a molecular weight of 446.72 g/mol. Its IUPAC name is N-(2-methylpropyl)-5-[3-(2-methylpropylamino)-3-oxoprop-1-enyl]-4,6-dipentylcyclohex-2-ene-1-carboxamide.

Molecular Properties

Compound NameN-(2-methylpropyl)-5-[3-(2-methylpropylamino)-3-oxoprop-1-enyl]-4,6-dipentylcyclohex-2-ene-1-carboxamide
PubChem CID72773054
Molecular FormulaC28H50N2O2
Molecular Weight446.72 g/mol
Exact Mass446.39
IUPAC NameN-(2-methylpropyl)-5-[3-(2-methylpropylamino)-3-oxoprop-1-enyl]-4,6-dipentylcyclohex-2-ene-1-carboxamide
SMILESCCCCCC1C=CC(C(=O)NCC(C)C)C(CCCCC)C1C=CC(=O)NCC(C)C
InChIInChI=1S/C28H50N2O2/c1-7-9-11-13-23-15-16-26(28(32)30-20-22(5)6)25(14-12-10-8-2)24(23)17-18-27(31)29-19-21(3)4/h15-18,21-26H,7-14,19-20H2,1-6H3,(H,29,31)(H,30,32)
InChIKeyMILJWJVANDMROE-UHFFFAOYSA-N
XLogP6.28
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.72
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-(2-methylpropyl)-5-[3-(2-methylpropylamino)-3-oxoprop-1-enyl]-4,6-dipentylcyclohex-2-ene-1-carboxamide?
The IUPAC name of N-(2-methylpropyl)-5-[3-(2-methylpropylamino)-3-oxoprop-1-enyl]-4,6-dipentylcyclohex-2-ene-1-carboxamide (CID 72773054) is N-(2-methylpropyl)-5-[3-(2-methylpropylamino)-3-oxoprop-1-enyl]-4,6-dipentylcyclohex-2-ene-1-carboxamide.
What is the SMILES notation for N-(2-methylpropyl)-5-[3-(2-methylpropylamino)-3-oxoprop-1-enyl]-4,6-dipentylcyclohex-2-ene-1-carboxamide?
The canonical SMILES for N-(2-methylpropyl)-5-[3-(2-methylpropylamino)-3-oxoprop-1-enyl]-4,6-dipentylcyclohex-2-ene-1-carboxamide is CCCCCC1C=CC(C(=O)NCC(C)C)C(CCCCC)C1C=CC(=O)NCC(C)C.
What is the InChIKey of N-(2-methylpropyl)-5-[3-(2-methylpropylamino)-3-oxoprop-1-enyl]-4,6-dipentylcyclohex-2-ene-1-carboxamide?
The InChIKey is MILJWJVANDMROE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H50N2O2/c1-7-9-11-13-23-15-16-26(28(32)30-20-22(5)6)25(14-12-10-8-2)24(23)17-18-27(31)29-19-21(3)4/h15-18,21-26H,7-14,19-20H2,1-6H3,(H,29,31)(H,30,32).
What are the key properties of N-(2-methylpropyl)-5-[3-(2-methylpropylamino)-3-oxoprop-1-enyl]-4,6-dipentylcyclohex-2-ene-1-carboxamide?
N-(2-methylpropyl)-5-[3-(2-methylpropylamino)-3-oxoprop-1-enyl]-4,6-dipentylcyclohex-2-ene-1-carboxamide has a molecular weight of 446.72 g/mol, XLogP of 6.28, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpropyl)-5-[3-(2-methylpropylamino)-3-oxoprop-1-enyl]-4,6-dipentylcyclohex-2-ene-1-carboxamide is sourced from PubChem (CID 72773054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).