N-benzyl-2-[(3,4-dichlorophenyl)methyl-methylamino]-3-ethylpentanamide

C22H28Cl2N2O — CID 53383999

IUPACN-benzyl-2-[(3,4-dichlorophenyl)methyl-methylamino]-3-ethylpentanamide
SMILESCCC(CC)C(C(=O)NCc1ccccc1)N(C)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H28Cl2N2O/c1-4-18(5-2)21(22(27)25-14-16-9-7-6-8-10-16)26(3)15-17-11-12-19(23)20(24)13-17/h6-13,18,21H,4-5,14-15H2,1-3H3,(H,25,27)
InChIKeySUULFJPUJWTZEL-UHFFFAOYSA-N
MW407.39 g/mol
LogP5.55
Rot. Bonds9

About N-benzyl-2-[(3,4-dichlorophenyl)methyl-methylamino]-3-ethylpentanamide

N-benzyl-2-[(3,4-dichlorophenyl)methyl-methylamino]-3-ethylpentanamide (PubChem CID 53383999) has the molecular formula C22H28Cl2N2O and a molecular weight of 407.39 g/mol. Its IUPAC name is N-benzyl-2-[(3,4-dichlorophenyl)methyl-methylamino]-3-ethylpentanamide.

Molecular Properties

Compound NameN-benzyl-2-[(3,4-dichlorophenyl)methyl-methylamino]-3-ethylpentanamide
PubChem CID53383999
Molecular FormulaC22H28Cl2N2O
Molecular Weight407.39 g/mol
Exact Mass406.16
IUPAC NameN-benzyl-2-[(3,4-dichlorophenyl)methyl-methylamino]-3-ethylpentanamide
SMILESCCC(CC)C(C(=O)NCc1ccccc1)N(C)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H28Cl2N2O/c1-4-18(5-2)21(22(27)25-14-16-9-7-6-8-10-16)26(3)15-17-11-12-19(23)20(24)13-17/h6-13,18,21H,4-5,14-15H2,1-3H3,(H,25,27)
InChIKeySUULFJPUJWTZEL-UHFFFAOYSA-N
XLogP5.55
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.39
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(3,4-dichlorophenyl)methyl-methylamino]-3-ethylpentanamide?
The IUPAC name of N-benzyl-2-[(3,4-dichlorophenyl)methyl-methylamino]-3-ethylpentanamide (CID 53383999) is N-benzyl-2-[(3,4-dichlorophenyl)methyl-methylamino]-3-ethylpentanamide.
What is the SMILES notation for N-benzyl-2-[(3,4-dichlorophenyl)methyl-methylamino]-3-ethylpentanamide?
The canonical SMILES for N-benzyl-2-[(3,4-dichlorophenyl)methyl-methylamino]-3-ethylpentanamide is CCC(CC)C(C(=O)NCc1ccccc1)N(C)Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-benzyl-2-[(3,4-dichlorophenyl)methyl-methylamino]-3-ethylpentanamide?
The InChIKey is SUULFJPUJWTZEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28Cl2N2O/c1-4-18(5-2)21(22(27)25-14-16-9-7-6-8-10-16)26(3)15-17-11-12-19(23)20(24)13-17/h6-13,18,21H,4-5,14-15H2,1-3H3,(H,25,27).
What are the key properties of N-benzyl-2-[(3,4-dichlorophenyl)methyl-methylamino]-3-ethylpentanamide?
N-benzyl-2-[(3,4-dichlorophenyl)methyl-methylamino]-3-ethylpentanamide has a molecular weight of 407.39 g/mol, XLogP of 5.55, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(3,4-dichlorophenyl)methyl-methylamino]-3-ethylpentanamide is sourced from PubChem (CID 53383999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).