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

C27H33NO2 — CID 25190163

IUPACethyl 4-[(6a-methyl-4,5,6,7,8,9-hexahydrophenalen-2-yl)-(cyclopropylmethyl)amino]benzoate
SMILESCCOC(=O)c1ccc(N(CC2CC2)c2cc3c4c(c2)CCCC4(C)CCC3)cc1
InChIInChI=1S/C27H33NO2/c1-3-30-26(29)20-10-12-23(13-11-20)28(18-19-8-9-19)24-16-21-6-4-14-27(2)15-5-7-22(17-24)25(21)27/h10-13,16-17,19H,3-9,14-15,18H2,1-2H3
InChIKeyUPUDQZWUSHYIQA-UHFFFAOYSA-N
MW403.57 g/mol
LogP6.34
Rot. Bonds6

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

ethyl 4-[(6a-methyl-4,5,6,7,8,9-hexahydrophenalen-2-yl)-(cyclopropylmethyl)amino]benzoate (PubChem CID 25190163) has the molecular formula C27H33NO2 and a molecular weight of 403.57 g/mol. Its IUPAC name is ethyl 4-[(6a-methyl-4,5,6,7,8,9-hexahydrophenalen-2-yl)-(cyclopropylmethyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(6a-methyl-4,5,6,7,8,9-hexahydrophenalen-2-yl)-(cyclopropylmethyl)amino]benzoate
PubChem CID25190163
Molecular FormulaC27H33NO2
Molecular Weight403.57 g/mol
Exact Mass403.25
IUPAC Nameethyl 4-[(6a-methyl-4,5,6,7,8,9-hexahydrophenalen-2-yl)-(cyclopropylmethyl)amino]benzoate
SMILESCCOC(=O)c1ccc(N(CC2CC2)c2cc3c4c(c2)CCCC4(C)CCC3)cc1
InChIInChI=1S/C27H33NO2/c1-3-30-26(29)20-10-12-23(13-11-20)28(18-19-8-9-19)24-16-21-6-4-14-27(2)15-5-7-22(17-24)25(21)27/h10-13,16-17,19H,3-9,14-15,18H2,1-2H3
InChIKeyUPUDQZWUSHYIQA-UHFFFAOYSA-N
XLogP6.34
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.57
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-[(6a-methyl-4,5,6,7,8,9-hexahydrophenalen-2-yl)-methylamino]benzoate
CID 25190165
ethyl 4-amino-3-[cyclopropylmethyl(methyl)amino]benzoate
CID 82785823
ethyl 7-amino-5,6,7,8-tetrahydronaphthalene-2-carboxylate;hydrochloride
CID 19386054
ethyl 4-(diethoxyamino)benzoate
CID 22239273
ethyl 3-(1-methylcyclopropyl)benzoate
CID 163599215
ethyl 4-[cyclopropylmethyl-[2-(4-nitrophenyl)acetyl]amino]benzoate
CID 47078757
ethyl 6-(aminomethyl)-5,6,7,8-tetrahydronaphthalene-2-carboxylate;hydrochloride
CID 19386072
ethyl 4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-2-carboxylate
CID 142943737
ethyl 4-[7-(4-ethoxycarbonylphenyl)-7-bicyclo[2.2.1]heptanyl]benzoate
CID 57413259
ethyl 5-formyl-5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 21289481
ethyl 4-amino-3-[4-(dimethylamino)piperidin-1-yl]benzoate
CID 82777264
ethyl 4-(cyclopropylmethylamino)benzoate
CID 43654962

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(6a-methyl-4,5,6,7,8,9-hexahydrophenalen-2-yl)-(cyclopropylmethyl)amino]benzoate?
The IUPAC name of ethyl 4-[(6a-methyl-4,5,6,7,8,9-hexahydrophenalen-2-yl)-(cyclopropylmethyl)amino]benzoate (CID 25190163) is ethyl 4-[(6a-methyl-4,5,6,7,8,9-hexahydrophenalen-2-yl)-(cyclopropylmethyl)amino]benzoate.
What is the SMILES notation for ethyl 4-[(6a-methyl-4,5,6,7,8,9-hexahydrophenalen-2-yl)-(cyclopropylmethyl)amino]benzoate?
The canonical SMILES for ethyl 4-[(6a-methyl-4,5,6,7,8,9-hexahydrophenalen-2-yl)-(cyclopropylmethyl)amino]benzoate is CCOC(=O)c1ccc(N(CC2CC2)c2cc3c4c(c2)CCCC4(C)CCC3)cc1.
What is the InChIKey of ethyl 4-[(6a-methyl-4,5,6,7,8,9-hexahydrophenalen-2-yl)-(cyclopropylmethyl)amino]benzoate?
The InChIKey is UPUDQZWUSHYIQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO2/c1-3-30-26(29)20-10-12-23(13-11-20)28(18-19-8-9-19)24-16-21-6-4-14-27(2)15-5-7-22(17-24)25(21)27/h10-13,16-17,19H,3-9,14-15,18H2,1-2H3.
What are the key properties of ethyl 4-[(6a-methyl-4,5,6,7,8,9-hexahydrophenalen-2-yl)-(cyclopropylmethyl)amino]benzoate?
ethyl 4-[(6a-methyl-4,5,6,7,8,9-hexahydrophenalen-2-yl)-(cyclopropylmethyl)amino]benzoate has a molecular weight of 403.57 g/mol, XLogP of 6.34, 6 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)-(cyclopropylmethyl)amino]benzoate is sourced from PubChem (CID 25190163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).