2-(4-methoxyanilino)ethyl (1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate

C29H39NO3 — CID 176549469

IUPAC2-(4-methoxyanilino)ethyl (1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
SMILESCOc1ccc(NCCOC(=O)[C@]2(C)CCC[C@]3(C)c4ccc(C(C)C)cc4CC[C@@H]23)cc1
InChIInChI=1S/C29H39NO3/c1-20(2)21-7-13-25-22(19-21)8-14-26-28(25,3)15-6-16-29(26,4)27(31)33-18-17-30-23-9-11-24(32-5)12-10-23/h7,9-13,19-20,26,30H,6,8,14-18H2,1-5H3/t26-,28-,29-/m1/s1
InChIKeySVNYMLHQXPTFRT-CRXYYGHGSA-N
MW449.64 g/mol
LogP6.48
Rot. Bonds7

About 2-(4-methoxyanilino)ethyl (1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate

2-(4-methoxyanilino)ethyl (1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate (PubChem CID 176549469) has the molecular formula C29H39NO3 and a molecular weight of 449.64 g/mol. Its IUPAC name is 2-(4-methoxyanilino)ethyl (1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate.

Molecular Properties

Compound Name2-(4-methoxyanilino)ethyl (1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
PubChem CID176549469
Molecular FormulaC29H39NO3
Molecular Weight449.64 g/mol
Exact Mass449.29
IUPAC Name2-(4-methoxyanilino)ethyl (1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
SMILESCOc1ccc(NCCOC(=O)[C@]2(C)CCC[C@]3(C)c4ccc(C(C)C)cc4CC[C@@H]23)cc1
InChIInChI=1S/C29H39NO3/c1-20(2)21-7-13-25-22(19-21)8-14-26-28(25,3)15-6-16-29(26,4)27(31)33-18-17-30-23-9-11-24(32-5)12-10-23/h7,9-13,19-20,26,30H,6,8,14-18H2,1-5H3/t26-,28-,29-/m1/s1
InChIKeySVNYMLHQXPTFRT-CRXYYGHGSA-N
XLogP6.48
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.64
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyanilino)ethyl (1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
The IUPAC name of 2-(4-methoxyanilino)ethyl (1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate (CID 176549469) is 2-(4-methoxyanilino)ethyl (1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate.
What is the SMILES notation for 2-(4-methoxyanilino)ethyl (1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
The canonical SMILES for 2-(4-methoxyanilino)ethyl (1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate is COc1ccc(NCCOC(=O)[C@]2(C)CCC[C@]3(C)c4ccc(C(C)C)cc4CC[C@@H]23)cc1.
What is the InChIKey of 2-(4-methoxyanilino)ethyl (1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
The InChIKey is SVNYMLHQXPTFRT-CRXYYGHGSA-N. The full InChI is InChI=1S/C29H39NO3/c1-20(2)21-7-13-25-22(19-21)8-14-26-28(25,3)15-6-16-29(26,4)27(31)33-18-17-30-23-9-11-24(32-5)12-10-23/h7,9-13,19-20,26,30H,6,8,14-18H2,1-5H3/t26-,28-,29-/m1/s1.
What are the key properties of 2-(4-methoxyanilino)ethyl (1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
2-(4-methoxyanilino)ethyl (1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate has a molecular weight of 449.64 g/mol, XLogP of 6.48, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyanilino)ethyl (1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate is sourced from PubChem (CID 176549469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).