5-[(3-chloro-2,2-dimethylpropanoyl)amino]-N-(3-ethoxypropyl)-2-pyrrolidin-1-ylbenzamide

C21H32ClN3O3 — CID 3579642

IUPAC5-[(3-chloro-2,2-dimethylpropanoyl)amino]-N-(3-ethoxypropyl)-2-pyrrolidin-1-ylbenzamide
SMILESCCOCCCNC(=O)c1cc(NC(=O)C(C)(C)CCl)ccc1N1CCCC1
InChIInChI=1S/C21H32ClN3O3/c1-4-28-13-7-10-23-19(26)17-14-16(24-20(27)21(2,3)15-22)8-9-18(17)25-11-5-6-12-25/h8-9,14H,4-7,10-13,15H2,1-3H3,(H,23,26)(H,24,27)
InChIKeyCWINABYLQNYWIF-UHFFFAOYSA-N
MW409.96 g/mol
LogP3.65
Rot. Bonds10

About 5-[(3-chloro-2,2-dimethylpropanoyl)amino]-N-(3-ethoxypropyl)-2-pyrrolidin-1-ylbenzamide

5-[(3-chloro-2,2-dimethylpropanoyl)amino]-N-(3-ethoxypropyl)-2-pyrrolidin-1-ylbenzamide (PubChem CID 3579642) has the molecular formula C21H32ClN3O3 and a molecular weight of 409.96 g/mol. Its IUPAC name is 5-[(3-chloro-2,2-dimethylpropanoyl)amino]-N-(3-ethoxypropyl)-2-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound Name5-[(3-chloro-2,2-dimethylpropanoyl)amino]-N-(3-ethoxypropyl)-2-pyrrolidin-1-ylbenzamide
PubChem CID3579642
Molecular FormulaC21H32ClN3O3
Molecular Weight409.96 g/mol
Exact Mass409.21
IUPAC Name5-[(3-chloro-2,2-dimethylpropanoyl)amino]-N-(3-ethoxypropyl)-2-pyrrolidin-1-ylbenzamide
SMILESCCOCCCNC(=O)c1cc(NC(=O)C(C)(C)CCl)ccc1N1CCCC1
InChIInChI=1S/C21H32ClN3O3/c1-4-28-13-7-10-23-19(26)17-14-16(24-20(27)21(2,3)15-22)8-9-18(17)25-11-5-6-12-25/h8-9,14H,4-7,10-13,15H2,1-3H3,(H,23,26)(H,24,27)
InChIKeyCWINABYLQNYWIF-UHFFFAOYSA-N
XLogP3.65
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.96
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 5-[(3-chloro-2,2-dimethylpropanoyl)amino]-N-(3-ethoxypropyl)-2-pyrrolidin-1-ylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(dimethylcarbamoylamino)-N-(3-ethoxypropyl)-2-pyrrolidin-1-ylbenzamide
CID 42756162
5-[(4-chlorobenzoyl)amino]-N-(3-ethoxypropyl)-2-pyrrolidin-1-ylbenzamide
CID 42756154
5-[(3,4-dimethylphenyl)carbamoylamino]-N-(3-ethoxypropyl)-2-pyrrolidin-1-ylbenzamide
CID 3268817
5-[(3,5-dichlorobenzoyl)amino]-N-(3-ethoxypropyl)-2-piperidin-1-ylbenzamide
CID 42660675
5-[(3-chloro-4-methylphenyl)carbamoylamino]-N-(3-ethoxypropyl)-2-piperidin-1-ylbenzamide
CID 3895731
N-(3-ethoxypropyl)-5-[(2-methoxyacetyl)amino]-2-piperidin-1-ylbenzamide
CID 3313832
N-(3-ethoxypropyl)-5-(nonanoylamino)-2-pyrrolidin-1-ylbenzamide
CID 5037032
N-(3-ethoxypropyl)-5-[(4-ethylbenzoyl)amino]-2-pyrrolidin-1-ylbenzamide
CID 3291960
N-(3-ethoxypropyl)-2-piperidin-1-yl-5-[(4-propan-2-ylphenyl)carbamoylamino]benzamide
CID 3992320
5-[(2,6-dimethylphenyl)carbamoylamino]-N-(3-ethoxypropyl)-2-pyrrolidin-1-ylbenzamide
CID 3883990
N-(3-ethoxypropyl)-5-[[2-(4-fluorophenyl)acetyl]amino]-2-piperidin-1-ylbenzamide
CID 3442769
N-(3-ethoxypropyl)-5-[(3-methoxybenzoyl)amino]-2-pyrrolidin-1-ylbenzamide
CID 3573870

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloro-2,2-dimethylpropanoyl)amino]-N-(3-ethoxypropyl)-2-pyrrolidin-1-ylbenzamide?
The IUPAC name of 5-[(3-chloro-2,2-dimethylpropanoyl)amino]-N-(3-ethoxypropyl)-2-pyrrolidin-1-ylbenzamide (CID 3579642) is 5-[(3-chloro-2,2-dimethylpropanoyl)amino]-N-(3-ethoxypropyl)-2-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for 5-[(3-chloro-2,2-dimethylpropanoyl)amino]-N-(3-ethoxypropyl)-2-pyrrolidin-1-ylbenzamide?
The canonical SMILES for 5-[(3-chloro-2,2-dimethylpropanoyl)amino]-N-(3-ethoxypropyl)-2-pyrrolidin-1-ylbenzamide is CCOCCCNC(=O)c1cc(NC(=O)C(C)(C)CCl)ccc1N1CCCC1.
What is the InChIKey of 5-[(3-chloro-2,2-dimethylpropanoyl)amino]-N-(3-ethoxypropyl)-2-pyrrolidin-1-ylbenzamide?
The InChIKey is CWINABYLQNYWIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32ClN3O3/c1-4-28-13-7-10-23-19(26)17-14-16(24-20(27)21(2,3)15-22)8-9-18(17)25-11-5-6-12-25/h8-9,14H,4-7,10-13,15H2,1-3H3,(H,23,26)(H,24,27).
What are the key properties of 5-[(3-chloro-2,2-dimethylpropanoyl)amino]-N-(3-ethoxypropyl)-2-pyrrolidin-1-ylbenzamide?
5-[(3-chloro-2,2-dimethylpropanoyl)amino]-N-(3-ethoxypropyl)-2-pyrrolidin-1-ylbenzamide has a molecular weight of 409.96 g/mol, XLogP of 3.65, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chloro-2,2-dimethylpropanoyl)amino]-N-(3-ethoxypropyl)-2-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 3579642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).