ethyl 4-[(6a-methyl-4,5,6,7,8,9-hexahydrophenalen-2-yl)-methylamino]benzoate

C24H29NO2 — CID 25190165

IUPACethyl 4-[(6a-methyl-4,5,6,7,8,9-hexahydrophenalen-2-yl)-methylamino]benzoate
SMILESCCOC(=O)c1ccc(N(C)c2cc3c4c(c2)CCCC4(C)CCC3)cc1
InChIInChI=1S/C24H29NO2/c1-4-27-23(26)17-9-11-20(12-10-17)25(3)21-15-18-7-5-13-24(2)14-6-8-19(16-21)22(18)24/h9-12,15-16H,4-8,13-14H2,1-3H3
InChIKeyPFPNJCQAZMJMQO-UHFFFAOYSA-N
MW363.50 g/mol
LogP5.56
Rot. Bonds4

About ethyl 4-[(6a-methyl-4,5,6,7,8,9-hexahydrophenalen-2-yl)-methylamino]benzoate

ethyl 4-[(6a-methyl-4,5,6,7,8,9-hexahydrophenalen-2-yl)-methylamino]benzoate (PubChem CID 25190165) has the molecular formula C24H29NO2 and a molecular weight of 363.50 g/mol. Its IUPAC name is ethyl 4-[(6a-methyl-4,5,6,7,8,9-hexahydrophenalen-2-yl)-methylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(6a-methyl-4,5,6,7,8,9-hexahydrophenalen-2-yl)-methylamino]benzoate
PubChem CID25190165
Molecular FormulaC24H29NO2
Molecular Weight363.50 g/mol
Exact Mass363.22
IUPAC Nameethyl 4-[(6a-methyl-4,5,6,7,8,9-hexahydrophenalen-2-yl)-methylamino]benzoate
SMILESCCOC(=O)c1ccc(N(C)c2cc3c4c(c2)CCCC4(C)CCC3)cc1
InChIInChI=1S/C24H29NO2/c1-4-27-23(26)17-9-11-20(12-10-17)25(3)21-15-18-7-5-13-24(2)14-6-8-19(16-21)22(18)24/h9-12,15-16H,4-8,13-14H2,1-3H3
InChIKeyPFPNJCQAZMJMQO-UHFFFAOYSA-N
XLogP5.56
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.50
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 4-[(6a-methyl-4,5,6,7,8,9-hexahydrophenalen-2-yl)-methylamino]benzoate with MolForge

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Related Compounds

ethyl 4-[(6a-methyl-4,5,6,7,8,9-hexahydrophenalen-2-yl)-(cyclopropylmethyl)amino]benzoate
CID 25190163
ethyl 4-(diethoxyamino)benzoate
CID 22239273
ethyl 3-(1-methylcyclopropyl)benzoate
CID 163599215
ethane;ethyl 4-[methyl(propanoyl)amino]benzoate
CID 143419457
ethyl 4-[2-hydroxyethyl(methyl)amino]benzoate
CID 10242689
ethyl 4-[2-hydroxypropyl(methyl)amino]benzoate
CID 101131905
ethyl 4-[2-bromoethyl(methyl)amino]benzoate
CID 57062297
ethyl 4-(4-ethoxycarbonylbenzoyl)benzoate
CID 11110194
ethyl 4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-2-carboxylate
CID 142943737
ethyl 4-(N-aminoanilino)benzoate
CID 15629747
ethyl 4-[(2-bromo-2-methylpropanoyl)-methylamino]benzoate
CID 101065889
ethyl 4-[2-[4-hydroxy-3-(1-methylcyclohexyl)phenyl]prop-1-enyl]benzoate
CID 54137669

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(6a-methyl-4,5,6,7,8,9-hexahydrophenalen-2-yl)-methylamino]benzoate?
The IUPAC name of ethyl 4-[(6a-methyl-4,5,6,7,8,9-hexahydrophenalen-2-yl)-methylamino]benzoate (CID 25190165) is ethyl 4-[(6a-methyl-4,5,6,7,8,9-hexahydrophenalen-2-yl)-methylamino]benzoate.
What is the SMILES notation for ethyl 4-[(6a-methyl-4,5,6,7,8,9-hexahydrophenalen-2-yl)-methylamino]benzoate?
The canonical SMILES for ethyl 4-[(6a-methyl-4,5,6,7,8,9-hexahydrophenalen-2-yl)-methylamino]benzoate is CCOC(=O)c1ccc(N(C)c2cc3c4c(c2)CCCC4(C)CCC3)cc1.
What is the InChIKey of ethyl 4-[(6a-methyl-4,5,6,7,8,9-hexahydrophenalen-2-yl)-methylamino]benzoate?
The InChIKey is PFPNJCQAZMJMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO2/c1-4-27-23(26)17-9-11-20(12-10-17)25(3)21-15-18-7-5-13-24(2)14-6-8-19(16-21)22(18)24/h9-12,15-16H,4-8,13-14H2,1-3H3.
What are the key properties of ethyl 4-[(6a-methyl-4,5,6,7,8,9-hexahydrophenalen-2-yl)-methylamino]benzoate?
ethyl 4-[(6a-methyl-4,5,6,7,8,9-hexahydrophenalen-2-yl)-methylamino]benzoate has a molecular weight of 363.50 g/mol, XLogP of 5.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(6a-methyl-4,5,6,7,8,9-hexahydrophenalen-2-yl)-methylamino]benzoate is sourced from PubChem (CID 25190165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).