4-(3-chlorophenyl)-N-[6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]benzamide

C26H27ClN2O — CID 21062991

IUPAC4-(3-chlorophenyl)-N-[6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]benzamide
SMILESCN(C)CC1CCc2cc(NC(=O)c3ccc(-c4cccc(Cl)c4)cc3)ccc2C1
InChIInChI=1S/C26H27ClN2O/c1-29(2)17-18-6-7-23-16-25(13-12-22(23)14-18)28-26(30)20-10-8-19(9-11-20)21-4-3-5-24(27)15-21/h3-5,8-13,15-16,18H,6-7,14,17H2,1-2H3,(H,28,30)
InChIKeyQXQYXUMJJNTKCX-UHFFFAOYSA-N
MW418.97 g/mol
LogP5.93
Rot. Bonds5

About 4-(3-chlorophenyl)-N-[6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]benzamide

4-(3-chlorophenyl)-N-[6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]benzamide (PubChem CID 21062991) has the molecular formula C26H27ClN2O and a molecular weight of 418.97 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-N-[6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]benzamide.

Molecular Properties

Compound Name4-(3-chlorophenyl)-N-[6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]benzamide
PubChem CID21062991
Molecular FormulaC26H27ClN2O
Molecular Weight418.97 g/mol
Exact Mass418.18
IUPAC Name4-(3-chlorophenyl)-N-[6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]benzamide
SMILESCN(C)CC1CCc2cc(NC(=O)c3ccc(-c4cccc(Cl)c4)cc3)ccc2C1
InChIInChI=1S/C26H27ClN2O/c1-29(2)17-18-6-7-23-16-25(13-12-22(23)14-18)28-26(30)20-10-8-19(9-11-20)21-4-3-5-24(27)15-21/h3-5,8-13,15-16,18H,6-7,14,17H2,1-2H3,(H,28,30)
InChIKeyQXQYXUMJJNTKCX-UHFFFAOYSA-N
XLogP5.93
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.97
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-N-[6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]benzamide?
The IUPAC name of 4-(3-chlorophenyl)-N-[6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]benzamide (CID 21062991) is 4-(3-chlorophenyl)-N-[6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]benzamide.
What is the SMILES notation for 4-(3-chlorophenyl)-N-[6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]benzamide?
The canonical SMILES for 4-(3-chlorophenyl)-N-[6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]benzamide is CN(C)CC1CCc2cc(NC(=O)c3ccc(-c4cccc(Cl)c4)cc3)ccc2C1.
What is the InChIKey of 4-(3-chlorophenyl)-N-[6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]benzamide?
The InChIKey is QXQYXUMJJNTKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN2O/c1-29(2)17-18-6-7-23-16-25(13-12-22(23)14-18)28-26(30)20-10-8-19(9-11-20)21-4-3-5-24(27)15-21/h3-5,8-13,15-16,18H,6-7,14,17H2,1-2H3,(H,28,30).
What are the key properties of 4-(3-chlorophenyl)-N-[6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]benzamide?
4-(3-chlorophenyl)-N-[6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]benzamide has a molecular weight of 418.97 g/mol, XLogP of 5.93, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-N-[6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]benzamide is sourced from PubChem (CID 21062991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).