2-(4-bromophenyl)-N-[(1S,2S)-5-methoxy-2-pyrrolidin-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methylacetamide;hydrochloride

C24H30BrClN2O2 — CID 45262876

IUPAC2-(4-bromophenyl)-N-[(1S,2S)-5-methoxy-2-pyrrolidin-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methylacetamide;hydrochloride
SMILESCOc1cccc2c1CC[C@H](N1CCCC1)[C@H]2N(C)C(=O)Cc1ccc(Br)cc1.Cl
InChIInChI=1S/C24H29BrN2O2.ClH/c1-26(23(28)16-17-8-10-18(25)11-9-17)24-20-6-5-7-22(29-2)19(20)12-13-21(24)27-14-3-4-15-27;/h5-11,21,24H,3-4,12-16H2,1-2H3;1H/t21-,24-;/m0./s1
InChIKeySWCPDNULNBIORM-TUYUPMGOSA-N
MW493.87 g/mol
LogP5.03
Rot. Bonds5

About 2-(4-bromophenyl)-N-[(1S,2S)-5-methoxy-2-pyrrolidin-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methylacetamide;hydrochloride

2-(4-bromophenyl)-N-[(1S,2S)-5-methoxy-2-pyrrolidin-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methylacetamide;hydrochloride (PubChem CID 45262876) has the molecular formula C24H30BrClN2O2 and a molecular weight of 493.87 g/mol. Its IUPAC name is 2-(4-bromophenyl)-N-[(1S,2S)-5-methoxy-2-pyrrolidin-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methylacetamide;hydrochloride.

Molecular Properties

Compound Name2-(4-bromophenyl)-N-[(1S,2S)-5-methoxy-2-pyrrolidin-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methylacetamide;hydrochloride
PubChem CID45262876
Molecular FormulaC24H30BrClN2O2
Molecular Weight493.87 g/mol
Exact Mass492.12
IUPAC Name2-(4-bromophenyl)-N-[(1S,2S)-5-methoxy-2-pyrrolidin-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methylacetamide;hydrochloride
SMILESCOc1cccc2c1CC[C@H](N1CCCC1)[C@H]2N(C)C(=O)Cc1ccc(Br)cc1.Cl
InChIInChI=1S/C24H29BrN2O2.ClH/c1-26(23(28)16-17-8-10-18(25)11-9-17)24-20-6-5-7-22(29-2)19(20)12-13-21(24)27-14-3-4-15-27;/h5-11,21,24H,3-4,12-16H2,1-2H3;1H/t21-,24-;/m0./s1
InChIKeySWCPDNULNBIORM-TUYUPMGOSA-N
XLogP5.03
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.87
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-N-[(1S,2S)-5-methoxy-2-pyrrolidin-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methylacetamide;hydrochloride?
The IUPAC name of 2-(4-bromophenyl)-N-[(1S,2S)-5-methoxy-2-pyrrolidin-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methylacetamide;hydrochloride (CID 45262876) is 2-(4-bromophenyl)-N-[(1S,2S)-5-methoxy-2-pyrrolidin-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methylacetamide;hydrochloride.
What is the SMILES notation for 2-(4-bromophenyl)-N-[(1S,2S)-5-methoxy-2-pyrrolidin-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methylacetamide;hydrochloride?
The canonical SMILES for 2-(4-bromophenyl)-N-[(1S,2S)-5-methoxy-2-pyrrolidin-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methylacetamide;hydrochloride is COc1cccc2c1CC[C@H](N1CCCC1)[C@H]2N(C)C(=O)Cc1ccc(Br)cc1.Cl.
What is the InChIKey of 2-(4-bromophenyl)-N-[(1S,2S)-5-methoxy-2-pyrrolidin-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methylacetamide;hydrochloride?
The InChIKey is SWCPDNULNBIORM-TUYUPMGOSA-N. The full InChI is InChI=1S/C24H29BrN2O2.ClH/c1-26(23(28)16-17-8-10-18(25)11-9-17)24-20-6-5-7-22(29-2)19(20)12-13-21(24)27-14-3-4-15-27;/h5-11,21,24H,3-4,12-16H2,1-2H3;1H/t21-,24-;/m0./s1.
What are the key properties of 2-(4-bromophenyl)-N-[(1S,2S)-5-methoxy-2-pyrrolidin-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methylacetamide;hydrochloride?
2-(4-bromophenyl)-N-[(1S,2S)-5-methoxy-2-pyrrolidin-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methylacetamide;hydrochloride has a molecular weight of 493.87 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-N-[(1S,2S)-5-methoxy-2-pyrrolidin-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methylacetamide;hydrochloride is sourced from PubChem (CID 45262876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).