(E)-3-chloro-N-[4-chloro-2-(dimethylamino)cycloheptyl]-N-phenylprop-2-enamide

C18H24Cl2N2O — CID 20556470

IUPAC(E)-3-chloro-N-[4-chloro-2-(dimethylamino)cycloheptyl]-N-phenylprop-2-enamide
SMILESCN(C)C1CC(Cl)CCCC1N(C(=O)/C=C/Cl)c1ccccc1
InChIInChI=1S/C18H24Cl2N2O/c1-21(2)17-13-14(20)7-6-10-16(17)22(18(23)11-12-19)15-8-4-3-5-9-15/h3-5,8-9,11-12,14,16-17H,6-7,10,13H2,1-2H3/b12-11+
InChIKeyTYFRVZSLBSTQAJ-VAWYXSNFSA-N
MW355.31 g/mol
LogP4.25
Rot. Bonds4

About (E)-3-chloro-N-[4-chloro-2-(dimethylamino)cycloheptyl]-N-phenylprop-2-enamide

(E)-3-chloro-N-[4-chloro-2-(dimethylamino)cycloheptyl]-N-phenylprop-2-enamide (PubChem CID 20556470) has the molecular formula C18H24Cl2N2O and a molecular weight of 355.31 g/mol. Its IUPAC name is (E)-3-chloro-N-[4-chloro-2-(dimethylamino)cycloheptyl]-N-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-chloro-N-[4-chloro-2-(dimethylamino)cycloheptyl]-N-phenylprop-2-enamide
PubChem CID20556470
Molecular FormulaC18H24Cl2N2O
Molecular Weight355.31 g/mol
Exact Mass354.13
IUPAC Name(E)-3-chloro-N-[4-chloro-2-(dimethylamino)cycloheptyl]-N-phenylprop-2-enamide
SMILESCN(C)C1CC(Cl)CCCC1N(C(=O)/C=C/Cl)c1ccccc1
InChIInChI=1S/C18H24Cl2N2O/c1-21(2)17-13-14(20)7-6-10-16(17)22(18(23)11-12-19)15-8-4-3-5-9-15/h3-5,8-9,11-12,14,16-17H,6-7,10,13H2,1-2H3/b12-11+
InChIKeyTYFRVZSLBSTQAJ-VAWYXSNFSA-N
XLogP4.25
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.31
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-chloro-N-[4-chloro-2-(dimethylamino)cycloheptyl]-N-phenylprop-2-enamide?
The IUPAC name of (E)-3-chloro-N-[4-chloro-2-(dimethylamino)cycloheptyl]-N-phenylprop-2-enamide (CID 20556470) is (E)-3-chloro-N-[4-chloro-2-(dimethylamino)cycloheptyl]-N-phenylprop-2-enamide.
What is the SMILES notation for (E)-3-chloro-N-[4-chloro-2-(dimethylamino)cycloheptyl]-N-phenylprop-2-enamide?
The canonical SMILES for (E)-3-chloro-N-[4-chloro-2-(dimethylamino)cycloheptyl]-N-phenylprop-2-enamide is CN(C)C1CC(Cl)CCCC1N(C(=O)/C=C/Cl)c1ccccc1.
What is the InChIKey of (E)-3-chloro-N-[4-chloro-2-(dimethylamino)cycloheptyl]-N-phenylprop-2-enamide?
The InChIKey is TYFRVZSLBSTQAJ-VAWYXSNFSA-N. The full InChI is InChI=1S/C18H24Cl2N2O/c1-21(2)17-13-14(20)7-6-10-16(17)22(18(23)11-12-19)15-8-4-3-5-9-15/h3-5,8-9,11-12,14,16-17H,6-7,10,13H2,1-2H3/b12-11+.
What are the key properties of (E)-3-chloro-N-[4-chloro-2-(dimethylamino)cycloheptyl]-N-phenylprop-2-enamide?
(E)-3-chloro-N-[4-chloro-2-(dimethylamino)cycloheptyl]-N-phenylprop-2-enamide has a molecular weight of 355.31 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-chloro-N-[4-chloro-2-(dimethylamino)cycloheptyl]-N-phenylprop-2-enamide is sourced from PubChem (CID 20556470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).