N-[4-[4-(2,6-dimethyl-4-prop-1-ynylphenyl)-3,5-dioxocyclohexyl]cyclohexyl]acetamide

C25H31NO3 — CID 155591931

IUPACN-[4-[4-(2,6-dimethyl-4-prop-1-ynylphenyl)-3,5-dioxocyclohexyl]cyclohexyl]acetamide
SMILESCC#Cc1cc(C)c(C2C(=O)CC(C3CCC(NC(C)=O)CC3)CC2=O)c(C)c1
InChIInChI=1S/C25H31NO3/c1-5-6-18-11-15(2)24(16(3)12-18)25-22(28)13-20(14-23(25)29)19-7-9-21(10-8-19)26-17(4)27/h11-12,19-21,25H,7-10,13-14H2,1-4H3,(H,26,27)
InChIKeyYMINOSKMDCMVEK-UHFFFAOYSA-N
MW393.53 g/mol
LogP4.00
Rot. Bonds3

About N-[4-[4-(2,6-dimethyl-4-prop-1-ynylphenyl)-3,5-dioxocyclohexyl]cyclohexyl]acetamide

N-[4-[4-(2,6-dimethyl-4-prop-1-ynylphenyl)-3,5-dioxocyclohexyl]cyclohexyl]acetamide (PubChem CID 155591931) has the molecular formula C25H31NO3 and a molecular weight of 393.53 g/mol. Its IUPAC name is N-[4-[4-(2,6-dimethyl-4-prop-1-ynylphenyl)-3,5-dioxocyclohexyl]cyclohexyl]acetamide.

Molecular Properties

Compound NameN-[4-[4-(2,6-dimethyl-4-prop-1-ynylphenyl)-3,5-dioxocyclohexyl]cyclohexyl]acetamide
PubChem CID155591931
Molecular FormulaC25H31NO3
Molecular Weight393.53 g/mol
Exact Mass393.23
IUPAC NameN-[4-[4-(2,6-dimethyl-4-prop-1-ynylphenyl)-3,5-dioxocyclohexyl]cyclohexyl]acetamide
SMILESCC#Cc1cc(C)c(C2C(=O)CC(C3CCC(NC(C)=O)CC3)CC2=O)c(C)c1
InChIInChI=1S/C25H31NO3/c1-5-6-18-11-15(2)24(16(3)12-18)25-22(28)13-20(14-23(25)29)19-7-9-21(10-8-19)26-17(4)27/h11-12,19-21,25H,7-10,13-14H2,1-4H3,(H,26,27)
InChIKeyYMINOSKMDCMVEK-UHFFFAOYSA-N
XLogP4.00
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2,6-dimethyl-4-prop-1-ynylphenyl)-3,5-dioxocyclohexyl]cyclohexyl]acetamide?
The IUPAC name of N-[4-[4-(2,6-dimethyl-4-prop-1-ynylphenyl)-3,5-dioxocyclohexyl]cyclohexyl]acetamide (CID 155591931) is N-[4-[4-(2,6-dimethyl-4-prop-1-ynylphenyl)-3,5-dioxocyclohexyl]cyclohexyl]acetamide.
What is the SMILES notation for N-[4-[4-(2,6-dimethyl-4-prop-1-ynylphenyl)-3,5-dioxocyclohexyl]cyclohexyl]acetamide?
The canonical SMILES for N-[4-[4-(2,6-dimethyl-4-prop-1-ynylphenyl)-3,5-dioxocyclohexyl]cyclohexyl]acetamide is CC#Cc1cc(C)c(C2C(=O)CC(C3CCC(NC(C)=O)CC3)CC2=O)c(C)c1.
What is the InChIKey of N-[4-[4-(2,6-dimethyl-4-prop-1-ynylphenyl)-3,5-dioxocyclohexyl]cyclohexyl]acetamide?
The InChIKey is YMINOSKMDCMVEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO3/c1-5-6-18-11-15(2)24(16(3)12-18)25-22(28)13-20(14-23(25)29)19-7-9-21(10-8-19)26-17(4)27/h11-12,19-21,25H,7-10,13-14H2,1-4H3,(H,26,27).
What are the key properties of N-[4-[4-(2,6-dimethyl-4-prop-1-ynylphenyl)-3,5-dioxocyclohexyl]cyclohexyl]acetamide?
N-[4-[4-(2,6-dimethyl-4-prop-1-ynylphenyl)-3,5-dioxocyclohexyl]cyclohexyl]acetamide has a molecular weight of 393.53 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2,6-dimethyl-4-prop-1-ynylphenyl)-3,5-dioxocyclohexyl]cyclohexyl]acetamide is sourced from PubChem (CID 155591931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).