3-chloro-N-[2-(dimethylamino)cycloheptyl]-N-(4-methylphenyl)propanamide

C19H29ClN2O — CID 20556394

IUPAC3-chloro-N-[2-(dimethylamino)cycloheptyl]-N-(4-methylphenyl)propanamide
SMILESCc1ccc(N(C(=O)CCCl)C2CCCCCC2N(C)C)cc1
InChIInChI=1S/C19H29ClN2O/c1-15-9-11-16(12-10-15)22(19(23)13-14-20)18-8-6-4-5-7-17(18)21(2)3/h9-12,17-18H,4-8,13-14H2,1-3H3
InChIKeyJYFGVMREAVCLTF-UHFFFAOYSA-N
MW336.91 g/mol
LogP4.22
Rot. Bonds5

About 3-chloro-N-[2-(dimethylamino)cycloheptyl]-N-(4-methylphenyl)propanamide

3-chloro-N-[2-(dimethylamino)cycloheptyl]-N-(4-methylphenyl)propanamide (PubChem CID 20556394) has the molecular formula C19H29ClN2O and a molecular weight of 336.91 g/mol. Its IUPAC name is 3-chloro-N-[2-(dimethylamino)cycloheptyl]-N-(4-methylphenyl)propanamide.

Molecular Properties

Compound Name3-chloro-N-[2-(dimethylamino)cycloheptyl]-N-(4-methylphenyl)propanamide
PubChem CID20556394
Molecular FormulaC19H29ClN2O
Molecular Weight336.91 g/mol
Exact Mass336.20
IUPAC Name3-chloro-N-[2-(dimethylamino)cycloheptyl]-N-(4-methylphenyl)propanamide
SMILESCc1ccc(N(C(=O)CCCl)C2CCCCCC2N(C)C)cc1
InChIInChI=1S/C19H29ClN2O/c1-15-9-11-16(12-10-15)22(19(23)13-14-20)18-8-6-4-5-7-17(18)21(2)3/h9-12,17-18H,4-8,13-14H2,1-3H3
InChIKeyJYFGVMREAVCLTF-UHFFFAOYSA-N
XLogP4.22
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.91
LogP ≤ 54.22
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-chloro-N-[2-(dimethylamino)cycloheptyl]-N-(4-methylphenyl)propanamide?
The IUPAC name of 3-chloro-N-[2-(dimethylamino)cycloheptyl]-N-(4-methylphenyl)propanamide (CID 20556394) is 3-chloro-N-[2-(dimethylamino)cycloheptyl]-N-(4-methylphenyl)propanamide.
What is the SMILES notation for 3-chloro-N-[2-(dimethylamino)cycloheptyl]-N-(4-methylphenyl)propanamide?
The canonical SMILES for 3-chloro-N-[2-(dimethylamino)cycloheptyl]-N-(4-methylphenyl)propanamide is Cc1ccc(N(C(=O)CCCl)C2CCCCCC2N(C)C)cc1.
What is the InChIKey of 3-chloro-N-[2-(dimethylamino)cycloheptyl]-N-(4-methylphenyl)propanamide?
The InChIKey is JYFGVMREAVCLTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29ClN2O/c1-15-9-11-16(12-10-15)22(19(23)13-14-20)18-8-6-4-5-7-17(18)21(2)3/h9-12,17-18H,4-8,13-14H2,1-3H3.
What are the key properties of 3-chloro-N-[2-(dimethylamino)cycloheptyl]-N-(4-methylphenyl)propanamide?
3-chloro-N-[2-(dimethylamino)cycloheptyl]-N-(4-methylphenyl)propanamide has a molecular weight of 336.91 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-(dimethylamino)cycloheptyl]-N-(4-methylphenyl)propanamide is sourced from PubChem (CID 20556394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).