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

C24H30ClN3O2 — CID 3959596

IUPAC5-[(3-chloro-2,2-dimethylpropanoyl)amino]-N-(1-phenylethyl)-2-pyrrolidin-1-ylbenzamide
SMILESCC(NC(=O)c1cc(NC(=O)C(C)(C)CCl)ccc1N1CCCC1)c1ccccc1
InChIInChI=1S/C24H30ClN3O2/c1-17(18-9-5-4-6-10-18)26-22(29)20-15-19(27-23(30)24(2,3)16-25)11-12-21(20)28-13-7-8-14-28/h4-6,9-12,15,17H,7-8,13-14,16H2,1-3H3,(H,26,29)(H,27,30)
InChIKeyZJJITVUJHLGWMG-UHFFFAOYSA-N
MW427.98 g/mol
LogP4.98
Rot. Bonds7

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

5-[(3-chloro-2,2-dimethylpropanoyl)amino]-N-(1-phenylethyl)-2-pyrrolidin-1-ylbenzamide (PubChem CID 3959596) has the molecular formula C24H30ClN3O2 and a molecular weight of 427.98 g/mol. Its IUPAC name is 5-[(3-chloro-2,2-dimethylpropanoyl)amino]-N-(1-phenylethyl)-2-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound Name5-[(3-chloro-2,2-dimethylpropanoyl)amino]-N-(1-phenylethyl)-2-pyrrolidin-1-ylbenzamide
PubChem CID3959596
Molecular FormulaC24H30ClN3O2
Molecular Weight427.98 g/mol
Exact Mass427.20
IUPAC Name5-[(3-chloro-2,2-dimethylpropanoyl)amino]-N-(1-phenylethyl)-2-pyrrolidin-1-ylbenzamide
SMILESCC(NC(=O)c1cc(NC(=O)C(C)(C)CCl)ccc1N1CCCC1)c1ccccc1
InChIInChI=1S/C24H30ClN3O2/c1-17(18-9-5-4-6-10-18)26-22(29)20-15-19(27-23(30)24(2,3)16-25)11-12-21(20)28-13-7-8-14-28/h4-6,9-12,15,17H,7-8,13-14,16H2,1-3H3,(H,26,29)(H,27,30)
InChIKeyZJJITVUJHLGWMG-UHFFFAOYSA-N
XLogP4.98
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.98
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(2,2-dimethylpropanoylamino)-N-(1-phenylethyl)-2-piperidin-1-ylbenzamide
CID 4302250
5-(3,3-dimethylbutanoylamino)-N-[(1S)-1-phenylethyl]-2-piperidin-1-ylbenzamide
CID 1066129
5-benzamido-N-[(1S)-1-phenylethyl]-2-pyrrolidin-1-ylbenzamide
CID 1063350
5-[[(2S)-2-chloropropanoyl]amino]-N-[(1S)-1-phenylethyl]-2-piperidin-1-ylbenzamide
CID 1066160
N-benzyl-5-[(3-chloro-2,2-dimethylpropanoyl)amino]-2-piperidin-1-ylbenzamide
CID 5038108
5-(cyclopentanecarbonylamino)-N-(1-phenylethyl)-2-pyrrolidin-1-ylbenzamide
CID 4302444
tert-butyl 4-[[3-(1-phenylethylcarbamoyl)-4-pyrrolidin-1-ylphenyl]carbamoyl]piperidine-1-carboxylate
CID 46185969
5-[(2,6-dimethylphenyl)carbamoylamino]-N-(1-phenylethyl)-2-piperidin-1-ylbenzamide
CID 3965125
5-[(4-ethoxyphenyl)carbamoylamino]-N-[(1R)-1-phenylethyl]-2-piperidin-1-ylbenzamide
CID 93099771
5-[(4-methoxybenzoyl)amino]-N-(1-phenylethyl)-2-piperidin-1-ylbenzamide
CID 4302536
5-[(2,4-dimethylphenyl)carbamoylamino]-N-(1-phenylethyl)-2-piperidin-1-ylbenzamide
CID 4544278
N-[(2R)-butan-2-yl]-5-(2,2-dimethylpropanoylamino)-2-piperidin-1-ylbenzamide
CID 7129874

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloro-2,2-dimethylpropanoyl)amino]-N-(1-phenylethyl)-2-pyrrolidin-1-ylbenzamide?
The IUPAC name of 5-[(3-chloro-2,2-dimethylpropanoyl)amino]-N-(1-phenylethyl)-2-pyrrolidin-1-ylbenzamide (CID 3959596) is 5-[(3-chloro-2,2-dimethylpropanoyl)amino]-N-(1-phenylethyl)-2-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for 5-[(3-chloro-2,2-dimethylpropanoyl)amino]-N-(1-phenylethyl)-2-pyrrolidin-1-ylbenzamide?
The canonical SMILES for 5-[(3-chloro-2,2-dimethylpropanoyl)amino]-N-(1-phenylethyl)-2-pyrrolidin-1-ylbenzamide is CC(NC(=O)c1cc(NC(=O)C(C)(C)CCl)ccc1N1CCCC1)c1ccccc1.
What is the InChIKey of 5-[(3-chloro-2,2-dimethylpropanoyl)amino]-N-(1-phenylethyl)-2-pyrrolidin-1-ylbenzamide?
The InChIKey is ZJJITVUJHLGWMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN3O2/c1-17(18-9-5-4-6-10-18)26-22(29)20-15-19(27-23(30)24(2,3)16-25)11-12-21(20)28-13-7-8-14-28/h4-6,9-12,15,17H,7-8,13-14,16H2,1-3H3,(H,26,29)(H,27,30).
What are the key properties of 5-[(3-chloro-2,2-dimethylpropanoyl)amino]-N-(1-phenylethyl)-2-pyrrolidin-1-ylbenzamide?
5-[(3-chloro-2,2-dimethylpropanoyl)amino]-N-(1-phenylethyl)-2-pyrrolidin-1-ylbenzamide has a molecular weight of 427.98 g/mol, XLogP of 4.98, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chloro-2,2-dimethylpropanoyl)amino]-N-(1-phenylethyl)-2-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 3959596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).