pentyl 1,4-bis(methylamino)cyclohexa-2,4-diene-1-carboxylate

C14H24N2O2 — CID 86702318

IUPACpentyl 1,4-bis(methylamino)cyclohexa-2,4-diene-1-carboxylate
SMILESCCCCCOC(=O)C1(NC)C=CC(NC)=CC1
InChIInChI=1S/C14H24N2O2/c1-4-5-6-11-18-13(17)14(16-3)9-7-12(15-2)8-10-14/h7-9,15-16H,4-6,10-11H2,1-3H3
InChIKeyMHEZJEXOFTXOCS-UHFFFAOYSA-N
MW252.36 g/mol
LogP1.74
Rot. Bonds7

About pentyl 1,4-bis(methylamino)cyclohexa-2,4-diene-1-carboxylate

pentyl 1,4-bis(methylamino)cyclohexa-2,4-diene-1-carboxylate (PubChem CID 86702318) has the molecular formula C14H24N2O2 and a molecular weight of 252.36 g/mol. Its IUPAC name is pentyl 1,4-bis(methylamino)cyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Namepentyl 1,4-bis(methylamino)cyclohexa-2,4-diene-1-carboxylate
PubChem CID86702318
Molecular FormulaC14H24N2O2
Molecular Weight252.36 g/mol
Exact Mass252.18
IUPAC Namepentyl 1,4-bis(methylamino)cyclohexa-2,4-diene-1-carboxylate
SMILESCCCCCOC(=O)C1(NC)C=CC(NC)=CC1
InChIInChI=1S/C14H24N2O2/c1-4-5-6-11-18-13(17)14(16-3)9-7-12(15-2)8-10-14/h7-9,15-16H,4-6,10-11H2,1-3H3
InChIKeyMHEZJEXOFTXOCS-UHFFFAOYSA-N
XLogP1.74
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 1,4-bis(methylamino)cyclohexa-2,4-diene-1-carboxylate
CID 66873586
2-Ethylhexyl 1,4-bis(methylamino)cyclohexa-2,4-diene-1-carboxylate
CID 67062846
1,4-Bis(methylamino)cyclohexa-2,4-diene-1-carboxylic acid
CID 68808344
Octyl 1,4-bis(methylamino)cyclohexa-2,4-diene-1-carboxylate
CID 77620853
Methyl 1,4-bis(methylamino)cyclohexa-2,4-diene-1-carboxylate
CID 86741631
Ethyl 2-(1,2-dihydropyridin-4-yl)-2-(dimethylamino)acetate
CID 117691710
2-(Dimethylamino)ethyl 4-(butylamino)cyclohexa-2,4-diene-1-carboxylate
CID 145751331
Ethyl 4-amino-1-piperidin-1-ylcyclohexa-2,4-diene-1-carboxylate
CID 150896201
Pentyl 1-(dimethylamino)cyclohexa-2,4-diene-1-carboxylate
CID 152555475
2-(4-Amino-6-methylcyclohexa-2,4-diene-1-carbonyl)oxyethyl-diethylazanium
CID 163413462
3-Methylbutyl 1,4-bis(methylamino)cyclohexa-2,4-diene-1-carboxylate
CID 169787237
ethyl 2-ethyl-1H-pyridine-2-carboxylate
CID 173247989

Frequently Asked Questions

What is the IUPAC name of pentyl 1,4-bis(methylamino)cyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of pentyl 1,4-bis(methylamino)cyclohexa-2,4-diene-1-carboxylate (CID 86702318) is pentyl 1,4-bis(methylamino)cyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for pentyl 1,4-bis(methylamino)cyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for pentyl 1,4-bis(methylamino)cyclohexa-2,4-diene-1-carboxylate is CCCCCOC(=O)C1(NC)C=CC(NC)=CC1.
What is the InChIKey of pentyl 1,4-bis(methylamino)cyclohexa-2,4-diene-1-carboxylate?
The InChIKey is MHEZJEXOFTXOCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O2/c1-4-5-6-11-18-13(17)14(16-3)9-7-12(15-2)8-10-14/h7-9,15-16H,4-6,10-11H2,1-3H3.
What are the key properties of pentyl 1,4-bis(methylamino)cyclohexa-2,4-diene-1-carboxylate?
pentyl 1,4-bis(methylamino)cyclohexa-2,4-diene-1-carboxylate has a molecular weight of 252.36 g/mol, XLogP of 1.74, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 1,4-bis(methylamino)cyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 86702318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).