3,4-dichloro-N-[2-(dimethylamino)cycloheptyl]-N-phenylbutanamide

C19H28Cl2N2O — CID 20556443

IUPAC3,4-dichloro-N-[2-(dimethylamino)cycloheptyl]-N-phenylbutanamide
SMILESCN(C)C1CCCCCC1N(C(=O)CC(Cl)CCl)c1ccccc1
InChIInChI=1S/C19H28Cl2N2O/c1-22(2)17-11-7-4-8-12-18(17)23(16-9-5-3-6-10-16)19(24)13-15(21)14-20/h3,5-6,9-10,15,17-18H,4,7-8,11-14H2,1-2H3
InChIKeyLSJJSFFDXBMDHA-UHFFFAOYSA-N
MW371.35 g/mol
LogP4.52
Rot. Bonds6

About 3,4-dichloro-N-[2-(dimethylamino)cycloheptyl]-N-phenylbutanamide

3,4-dichloro-N-[2-(dimethylamino)cycloheptyl]-N-phenylbutanamide (PubChem CID 20556443) has the molecular formula C19H28Cl2N2O and a molecular weight of 371.35 g/mol. Its IUPAC name is 3,4-dichloro-N-[2-(dimethylamino)cycloheptyl]-N-phenylbutanamide.

Molecular Properties

Compound Name3,4-dichloro-N-[2-(dimethylamino)cycloheptyl]-N-phenylbutanamide
PubChem CID20556443
Molecular FormulaC19H28Cl2N2O
Molecular Weight371.35 g/mol
Exact Mass370.16
IUPAC Name3,4-dichloro-N-[2-(dimethylamino)cycloheptyl]-N-phenylbutanamide
SMILESCN(C)C1CCCCCC1N(C(=O)CC(Cl)CCl)c1ccccc1
InChIInChI=1S/C19H28Cl2N2O/c1-22(2)17-11-7-4-8-12-18(17)23(16-9-5-3-6-10-16)19(24)13-15(21)14-20/h3,5-6,9-10,15,17-18H,4,7-8,11-14H2,1-2H3
InChIKeyLSJJSFFDXBMDHA-UHFFFAOYSA-N
XLogP4.52
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.35
LogP ≤ 54.52
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 3,4-dichloro-N-[2-(dimethylamino)cycloheptyl]-N-phenylbutanamide?
The IUPAC name of 3,4-dichloro-N-[2-(dimethylamino)cycloheptyl]-N-phenylbutanamide (CID 20556443) is 3,4-dichloro-N-[2-(dimethylamino)cycloheptyl]-N-phenylbutanamide.
What is the SMILES notation for 3,4-dichloro-N-[2-(dimethylamino)cycloheptyl]-N-phenylbutanamide?
The canonical SMILES for 3,4-dichloro-N-[2-(dimethylamino)cycloheptyl]-N-phenylbutanamide is CN(C)C1CCCCCC1N(C(=O)CC(Cl)CCl)c1ccccc1.
What is the InChIKey of 3,4-dichloro-N-[2-(dimethylamino)cycloheptyl]-N-phenylbutanamide?
The InChIKey is LSJJSFFDXBMDHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28Cl2N2O/c1-22(2)17-11-7-4-8-12-18(17)23(16-9-5-3-6-10-16)19(24)13-15(21)14-20/h3,5-6,9-10,15,17-18H,4,7-8,11-14H2,1-2H3.
What are the key properties of 3,4-dichloro-N-[2-(dimethylamino)cycloheptyl]-N-phenylbutanamide?
3,4-dichloro-N-[2-(dimethylamino)cycloheptyl]-N-phenylbutanamide has a molecular weight of 371.35 g/mol, XLogP of 4.52, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[2-(dimethylamino)cycloheptyl]-N-phenylbutanamide is sourced from PubChem (CID 20556443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).