methyl 4-[(5,5-dimethyl-2-prop-1-en-2-ylcyclohexanecarbonyl)amino]-3-methylbenzoate

C21H29NO3 — CID 122582512

IUPACmethyl 4-[(5,5-dimethyl-2-prop-1-en-2-ylcyclohexanecarbonyl)amino]-3-methylbenzoate
SMILESC=C(C)C1CCC(C)(C)CC1C(=O)Nc1ccc(C(=O)OC)cc1C
InChIInChI=1S/C21H29NO3/c1-13(2)16-9-10-21(4,5)12-17(16)19(23)22-18-8-7-15(11-14(18)3)20(24)25-6/h7-8,11,16-17H,1,9-10,12H2,2-6H3,(H,22,23)
InChIKeyABDVIOODMKLKDG-UHFFFAOYSA-N
MW343.47 g/mol
LogP4.74
Rot. Bonds4

About methyl 4-[(5,5-dimethyl-2-prop-1-en-2-ylcyclohexanecarbonyl)amino]-3-methylbenzoate

methyl 4-[(5,5-dimethyl-2-prop-1-en-2-ylcyclohexanecarbonyl)amino]-3-methylbenzoate (PubChem CID 122582512) has the molecular formula C21H29NO3 and a molecular weight of 343.47 g/mol. Its IUPAC name is methyl 4-[(5,5-dimethyl-2-prop-1-en-2-ylcyclohexanecarbonyl)amino]-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-[(5,5-dimethyl-2-prop-1-en-2-ylcyclohexanecarbonyl)amino]-3-methylbenzoate
PubChem CID122582512
Molecular FormulaC21H29NO3
Molecular Weight343.47 g/mol
Exact Mass343.21
IUPAC Namemethyl 4-[(5,5-dimethyl-2-prop-1-en-2-ylcyclohexanecarbonyl)amino]-3-methylbenzoate
SMILESC=C(C)C1CCC(C)(C)CC1C(=O)Nc1ccc(C(=O)OC)cc1C
InChIInChI=1S/C21H29NO3/c1-13(2)16-9-10-21(4,5)12-17(16)19(23)22-18-8-7-15(11-14(18)3)20(24)25-6/h7-8,11,16-17H,1,9-10,12H2,2-6H3,(H,22,23)
InChIKeyABDVIOODMKLKDG-UHFFFAOYSA-N
XLogP4.74
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 4-[(5,5-dimethyl-2-prop-1-en-2-ylcyclohexanecarbonyl)amino]-3-methylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5,5-dimethyl-2-prop-1-en-2-ylcyclohexanecarbonyl)amino]-3-methylbenzoate?
The IUPAC name of methyl 4-[(5,5-dimethyl-2-prop-1-en-2-ylcyclohexanecarbonyl)amino]-3-methylbenzoate (CID 122582512) is methyl 4-[(5,5-dimethyl-2-prop-1-en-2-ylcyclohexanecarbonyl)amino]-3-methylbenzoate.
What is the SMILES notation for methyl 4-[(5,5-dimethyl-2-prop-1-en-2-ylcyclohexanecarbonyl)amino]-3-methylbenzoate?
The canonical SMILES for methyl 4-[(5,5-dimethyl-2-prop-1-en-2-ylcyclohexanecarbonyl)amino]-3-methylbenzoate is C=C(C)C1CCC(C)(C)CC1C(=O)Nc1ccc(C(=O)OC)cc1C.
What is the InChIKey of methyl 4-[(5,5-dimethyl-2-prop-1-en-2-ylcyclohexanecarbonyl)amino]-3-methylbenzoate?
The InChIKey is ABDVIOODMKLKDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO3/c1-13(2)16-9-10-21(4,5)12-17(16)19(23)22-18-8-7-15(11-14(18)3)20(24)25-6/h7-8,11,16-17H,1,9-10,12H2,2-6H3,(H,22,23).
What are the key properties of methyl 4-[(5,5-dimethyl-2-prop-1-en-2-ylcyclohexanecarbonyl)amino]-3-methylbenzoate?
methyl 4-[(5,5-dimethyl-2-prop-1-en-2-ylcyclohexanecarbonyl)amino]-3-methylbenzoate has a molecular weight of 343.47 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5,5-dimethyl-2-prop-1-en-2-ylcyclohexanecarbonyl)amino]-3-methylbenzoate is sourced from PubChem (CID 122582512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).