N-[(2S)-2-(3,4-dichlorophenyl)butyl]-N,3,4-trimethylnaphthalene-1-carboxamide

C24H25Cl2NO — CID 59883394

IUPACN-[(2S)-2-(3,4-dichlorophenyl)butyl]-N,3,4-trimethylnaphthalene-1-carboxamide
SMILESCC[C@H](CN(C)C(=O)c1cc(C)c(C)c2ccccc12)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H25Cl2NO/c1-5-17(18-10-11-22(25)23(26)13-18)14-27(4)24(28)21-12-15(2)16(3)19-8-6-7-9-20(19)21/h6-13,17H,5,14H2,1-4H3/t17-/m1/s1
InChIKeyMSBWITSVUKXOIQ-QGZVFWFLSA-N
MW414.38 g/mol
LogP7.03
Rot. Bonds5

About N-[(2S)-2-(3,4-dichlorophenyl)butyl]-N,3,4-trimethylnaphthalene-1-carboxamide

N-[(2S)-2-(3,4-dichlorophenyl)butyl]-N,3,4-trimethylnaphthalene-1-carboxamide (PubChem CID 59883394) has the molecular formula C24H25Cl2NO and a molecular weight of 414.38 g/mol. Its IUPAC name is N-[(2S)-2-(3,4-dichlorophenyl)butyl]-N,3,4-trimethylnaphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-(3,4-dichlorophenyl)butyl]-N,3,4-trimethylnaphthalene-1-carboxamide
PubChem CID59883394
Molecular FormulaC24H25Cl2NO
Molecular Weight414.38 g/mol
Exact Mass413.13
IUPAC NameN-[(2S)-2-(3,4-dichlorophenyl)butyl]-N,3,4-trimethylnaphthalene-1-carboxamide
SMILESCC[C@H](CN(C)C(=O)c1cc(C)c(C)c2ccccc12)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H25Cl2NO/c1-5-17(18-10-11-22(25)23(26)13-18)14-27(4)24(28)21-12-15(2)16(3)19-8-6-7-9-20(19)21/h6-13,17H,5,14H2,1-4H3/t17-/m1/s1
InChIKeyMSBWITSVUKXOIQ-QGZVFWFLSA-N
XLogP7.03
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.38
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(3,4-dichlorophenyl)butyl]-N,3,4-trimethylnaphthalene-1-carboxamide?
The IUPAC name of N-[(2S)-2-(3,4-dichlorophenyl)butyl]-N,3,4-trimethylnaphthalene-1-carboxamide (CID 59883394) is N-[(2S)-2-(3,4-dichlorophenyl)butyl]-N,3,4-trimethylnaphthalene-1-carboxamide.
What is the SMILES notation for N-[(2S)-2-(3,4-dichlorophenyl)butyl]-N,3,4-trimethylnaphthalene-1-carboxamide?
The canonical SMILES for N-[(2S)-2-(3,4-dichlorophenyl)butyl]-N,3,4-trimethylnaphthalene-1-carboxamide is CC[C@H](CN(C)C(=O)c1cc(C)c(C)c2ccccc12)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[(2S)-2-(3,4-dichlorophenyl)butyl]-N,3,4-trimethylnaphthalene-1-carboxamide?
The InChIKey is MSBWITSVUKXOIQ-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H25Cl2NO/c1-5-17(18-10-11-22(25)23(26)13-18)14-27(4)24(28)21-12-15(2)16(3)19-8-6-7-9-20(19)21/h6-13,17H,5,14H2,1-4H3/t17-/m1/s1.
What are the key properties of N-[(2S)-2-(3,4-dichlorophenyl)butyl]-N,3,4-trimethylnaphthalene-1-carboxamide?
N-[(2S)-2-(3,4-dichlorophenyl)butyl]-N,3,4-trimethylnaphthalene-1-carboxamide has a molecular weight of 414.38 g/mol, XLogP of 7.03, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(3,4-dichlorophenyl)butyl]-N,3,4-trimethylnaphthalene-1-carboxamide is sourced from PubChem (CID 59883394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).