3-chloro-N-(4-chlorophenyl)-N-[2-[methyl(prop-2-enyl)amino]cycloheptyl]propanamide

C20H28Cl2N2O — CID 20556433

IUPAC3-chloro-N-(4-chlorophenyl)-N-[2-[methyl(prop-2-enyl)amino]cycloheptyl]propanamide
SMILESC=CCN(C)C1CCCCCC1N(C(=O)CCCl)c1ccc(Cl)cc1
InChIInChI=1S/C20H28Cl2N2O/c1-3-15-23(2)18-7-5-4-6-8-19(18)24(20(25)13-14-21)17-11-9-16(22)10-12-17/h3,9-12,18-19H,1,4-8,13-15H2,2H3
InChIKeyMJYUZDTUQFTTRB-UHFFFAOYSA-N
MW383.36 g/mol
LogP5.12
Rot. Bonds7

About 3-chloro-N-(4-chlorophenyl)-N-[2-[methyl(prop-2-enyl)amino]cycloheptyl]propanamide

3-chloro-N-(4-chlorophenyl)-N-[2-[methyl(prop-2-enyl)amino]cycloheptyl]propanamide (PubChem CID 20556433) has the molecular formula C20H28Cl2N2O and a molecular weight of 383.36 g/mol. Its IUPAC name is 3-chloro-N-(4-chlorophenyl)-N-[2-[methyl(prop-2-enyl)amino]cycloheptyl]propanamide.

Molecular Properties

Compound Name3-chloro-N-(4-chlorophenyl)-N-[2-[methyl(prop-2-enyl)amino]cycloheptyl]propanamide
PubChem CID20556433
Molecular FormulaC20H28Cl2N2O
Molecular Weight383.36 g/mol
Exact Mass382.16
IUPAC Name3-chloro-N-(4-chlorophenyl)-N-[2-[methyl(prop-2-enyl)amino]cycloheptyl]propanamide
SMILESC=CCN(C)C1CCCCCC1N(C(=O)CCCl)c1ccc(Cl)cc1
InChIInChI=1S/C20H28Cl2N2O/c1-3-15-23(2)18-7-5-4-6-8-19(18)24(20(25)13-14-21)17-11-9-16(22)10-12-17/h3,9-12,18-19H,1,4-8,13-15H2,2H3
InChIKeyMJYUZDTUQFTTRB-UHFFFAOYSA-N
XLogP5.12
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.36
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(4-chlorophenyl)-N-[2-[methyl(prop-2-enyl)amino]cycloheptyl]propanamide?
The IUPAC name of 3-chloro-N-(4-chlorophenyl)-N-[2-[methyl(prop-2-enyl)amino]cycloheptyl]propanamide (CID 20556433) is 3-chloro-N-(4-chlorophenyl)-N-[2-[methyl(prop-2-enyl)amino]cycloheptyl]propanamide.
What is the SMILES notation for 3-chloro-N-(4-chlorophenyl)-N-[2-[methyl(prop-2-enyl)amino]cycloheptyl]propanamide?
The canonical SMILES for 3-chloro-N-(4-chlorophenyl)-N-[2-[methyl(prop-2-enyl)amino]cycloheptyl]propanamide is C=CCN(C)C1CCCCCC1N(C(=O)CCCl)c1ccc(Cl)cc1.
What is the InChIKey of 3-chloro-N-(4-chlorophenyl)-N-[2-[methyl(prop-2-enyl)amino]cycloheptyl]propanamide?
The InChIKey is MJYUZDTUQFTTRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28Cl2N2O/c1-3-15-23(2)18-7-5-4-6-8-19(18)24(20(25)13-14-21)17-11-9-16(22)10-12-17/h3,9-12,18-19H,1,4-8,13-15H2,2H3.
What are the key properties of 3-chloro-N-(4-chlorophenyl)-N-[2-[methyl(prop-2-enyl)amino]cycloheptyl]propanamide?
3-chloro-N-(4-chlorophenyl)-N-[2-[methyl(prop-2-enyl)amino]cycloheptyl]propanamide has a molecular weight of 383.36 g/mol, XLogP of 5.12, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(4-chlorophenyl)-N-[2-[methyl(prop-2-enyl)amino]cycloheptyl]propanamide is sourced from PubChem (CID 20556433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).