ethyl 3-benzyl-4-[[(1R,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-methylamino]butanoate

C30H33Cl2NO2 — CID 166444143

IUPACethyl 3-benzyl-4-[[(1R,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-methylamino]butanoate
SMILESCCOC(=O)CC(Cc1ccccc1)CN(C)[C@@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIInChI=1S/C30H33Cl2NO2/c1-3-35-30(34)18-22(17-21-9-5-4-6-10-21)20-33(2)29-16-14-24(25-11-7-8-12-26(25)29)23-13-15-27(31)28(32)19-23/h4-13,15,19,22,24,29H,3,14,16-18,20H2,1-2H3/t22?,24-,29+/m0/s1
InChIKeyHMDILMSPKYGICF-SOABOUKKSA-N
MW510.51 g/mol
LogP7.70
Rot. Bonds9

About ethyl 3-benzyl-4-[[(1R,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-methylamino]butanoate

ethyl 3-benzyl-4-[[(1R,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-methylamino]butanoate (PubChem CID 166444143) has the molecular formula C30H33Cl2NO2 and a molecular weight of 510.51 g/mol. Its IUPAC name is ethyl 3-benzyl-4-[[(1R,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-methylamino]butanoate.

Molecular Properties

Compound Nameethyl 3-benzyl-4-[[(1R,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-methylamino]butanoate
PubChem CID166444143
Molecular FormulaC30H33Cl2NO2
Molecular Weight510.51 g/mol
Exact Mass509.19
IUPAC Nameethyl 3-benzyl-4-[[(1R,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-methylamino]butanoate
SMILESCCOC(=O)CC(Cc1ccccc1)CN(C)[C@@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIInChI=1S/C30H33Cl2NO2/c1-3-35-30(34)18-22(17-21-9-5-4-6-10-21)20-33(2)29-16-14-24(25-11-7-8-12-26(25)29)23-13-15-27(31)28(32)19-23/h4-13,15,19,22,24,29H,3,14,16-18,20H2,1-2H3/t22?,24-,29+/m0/s1
InChIKeyHMDILMSPKYGICF-SOABOUKKSA-N
XLogP7.70
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.51
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 3-benzyl-4-[[(1R,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-methylamino]butanoate 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 ethyl 3-benzyl-4-[[(1R,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-methylamino]butanoate?
The IUPAC name of ethyl 3-benzyl-4-[[(1R,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-methylamino]butanoate (CID 166444143) is ethyl 3-benzyl-4-[[(1R,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-methylamino]butanoate.
What is the SMILES notation for ethyl 3-benzyl-4-[[(1R,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-methylamino]butanoate?
The canonical SMILES for ethyl 3-benzyl-4-[[(1R,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-methylamino]butanoate is CCOC(=O)CC(Cc1ccccc1)CN(C)[C@@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21.
What is the InChIKey of ethyl 3-benzyl-4-[[(1R,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-methylamino]butanoate?
The InChIKey is HMDILMSPKYGICF-SOABOUKKSA-N. The full InChI is InChI=1S/C30H33Cl2NO2/c1-3-35-30(34)18-22(17-21-9-5-4-6-10-21)20-33(2)29-16-14-24(25-11-7-8-12-26(25)29)23-13-15-27(31)28(32)19-23/h4-13,15,19,22,24,29H,3,14,16-18,20H2,1-2H3/t22?,24-,29+/m0/s1.
What are the key properties of ethyl 3-benzyl-4-[[(1R,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-methylamino]butanoate?
ethyl 3-benzyl-4-[[(1R,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-methylamino]butanoate has a molecular weight of 510.51 g/mol, XLogP of 7.70, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-benzyl-4-[[(1R,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-methylamino]butanoate is sourced from PubChem (CID 166444143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).