2-chloro-N-[(1S,2S)-1-(3-methoxyphenyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-N-methylacetamide

C20H22ClNO2 — CID 67852325

IUPAC2-chloro-N-[(1S,2S)-1-(3-methoxyphenyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-N-methylacetamide
SMILESCOc1cccc([C@H]2c3ccccc3CC[C@@H]2N(C)C(=O)CCl)c1
InChIInChI=1S/C20H22ClNO2/c1-22(19(23)13-21)18-11-10-14-6-3-4-9-17(14)20(18)15-7-5-8-16(12-15)24-2/h3-9,12,18,20H,10-11,13H2,1-2H3/t18-,20-/m0/s1
InChIKeyIEXAWMQGRPHVSO-ICSRJNTNSA-N
MW343.85 g/mol
LogP3.84
Rot. Bonds4

About 2-chloro-N-[(1S,2S)-1-(3-methoxyphenyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-N-methylacetamide

2-chloro-N-[(1S,2S)-1-(3-methoxyphenyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-N-methylacetamide (PubChem CID 67852325) has the molecular formula C20H22ClNO2 and a molecular weight of 343.85 g/mol. Its IUPAC name is 2-chloro-N-[(1S,2S)-1-(3-methoxyphenyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-chloro-N-[(1S,2S)-1-(3-methoxyphenyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-N-methylacetamide
PubChem CID67852325
Molecular FormulaC20H22ClNO2
Molecular Weight343.85 g/mol
Exact Mass343.13
IUPAC Name2-chloro-N-[(1S,2S)-1-(3-methoxyphenyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-N-methylacetamide
SMILESCOc1cccc([C@H]2c3ccccc3CC[C@@H]2N(C)C(=O)CCl)c1
InChIInChI=1S/C20H22ClNO2/c1-22(19(23)13-21)18-11-10-14-6-3-4-9-17(14)20(18)15-7-5-8-16(12-15)24-2/h3-9,12,18,20H,10-11,13H2,1-2H3/t18-,20-/m0/s1
InChIKeyIEXAWMQGRPHVSO-ICSRJNTNSA-N
XLogP3.84
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.85
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1S,2S)-1-(3-methoxyphenyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-N-methylacetamide?
The IUPAC name of 2-chloro-N-[(1S,2S)-1-(3-methoxyphenyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-N-methylacetamide (CID 67852325) is 2-chloro-N-[(1S,2S)-1-(3-methoxyphenyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-N-methylacetamide.
What is the SMILES notation for 2-chloro-N-[(1S,2S)-1-(3-methoxyphenyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-N-methylacetamide?
The canonical SMILES for 2-chloro-N-[(1S,2S)-1-(3-methoxyphenyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-N-methylacetamide is COc1cccc([C@H]2c3ccccc3CC[C@@H]2N(C)C(=O)CCl)c1.
What is the InChIKey of 2-chloro-N-[(1S,2S)-1-(3-methoxyphenyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-N-methylacetamide?
The InChIKey is IEXAWMQGRPHVSO-ICSRJNTNSA-N. The full InChI is InChI=1S/C20H22ClNO2/c1-22(19(23)13-21)18-11-10-14-6-3-4-9-17(14)20(18)15-7-5-8-16(12-15)24-2/h3-9,12,18,20H,10-11,13H2,1-2H3/t18-,20-/m0/s1.
What are the key properties of 2-chloro-N-[(1S,2S)-1-(3-methoxyphenyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-N-methylacetamide?
2-chloro-N-[(1S,2S)-1-(3-methoxyphenyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-N-methylacetamide has a molecular weight of 343.85 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(1S,2S)-1-(3-methoxyphenyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-N-methylacetamide is sourced from PubChem (CID 67852325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).