2-chloro-5-(3,3-dimethylbutanoylamino)-N-propyl-N-pyrrolidin-3-ylbenzamide

C20H30ClN3O2 — CID 119533243

IUPAC2-chloro-5-(3,3-dimethylbutanoylamino)-N-propyl-N-pyrrolidin-3-ylbenzamide
SMILESCCCN(C(=O)c1cc(NC(=O)CC(C)(C)C)ccc1Cl)C1CCNC1
InChIInChI=1S/C20H30ClN3O2/c1-5-10-24(15-8-9-22-13-15)19(26)16-11-14(6-7-17(16)21)23-18(25)12-20(2,3)4/h6-7,11,15,22H,5,8-10,12-13H2,1-4H3,(H,23,25)
InChIKeyCXFXICQOEXFSFT-UHFFFAOYSA-N
MW379.93 g/mol
LogP3.93
Rot. Bonds6

About 2-chloro-5-(3,3-dimethylbutanoylamino)-N-propyl-N-pyrrolidin-3-ylbenzamide

2-chloro-5-(3,3-dimethylbutanoylamino)-N-propyl-N-pyrrolidin-3-ylbenzamide (PubChem CID 119533243) has the molecular formula C20H30ClN3O2 and a molecular weight of 379.93 g/mol. Its IUPAC name is 2-chloro-5-(3,3-dimethylbutanoylamino)-N-propyl-N-pyrrolidin-3-ylbenzamide.

Molecular Properties

Compound Name2-chloro-5-(3,3-dimethylbutanoylamino)-N-propyl-N-pyrrolidin-3-ylbenzamide
PubChem CID119533243
Molecular FormulaC20H30ClN3O2
Molecular Weight379.93 g/mol
Exact Mass379.20
IUPAC Name2-chloro-5-(3,3-dimethylbutanoylamino)-N-propyl-N-pyrrolidin-3-ylbenzamide
SMILESCCCN(C(=O)c1cc(NC(=O)CC(C)(C)C)ccc1Cl)C1CCNC1
InChIInChI=1S/C20H30ClN3O2/c1-5-10-24(15-8-9-22-13-15)19(26)16-11-14(6-7-17(16)21)23-18(25)12-20(2,3)4/h6-7,11,15,22H,5,8-10,12-13H2,1-4H3,(H,23,25)
InChIKeyCXFXICQOEXFSFT-UHFFFAOYSA-N
XLogP3.93
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.93
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(3,3-dimethylbutanoylamino)-N-propyl-N-pyrrolidin-3-ylbenzamide?
The IUPAC name of 2-chloro-5-(3,3-dimethylbutanoylamino)-N-propyl-N-pyrrolidin-3-ylbenzamide (CID 119533243) is 2-chloro-5-(3,3-dimethylbutanoylamino)-N-propyl-N-pyrrolidin-3-ylbenzamide.
What is the SMILES notation for 2-chloro-5-(3,3-dimethylbutanoylamino)-N-propyl-N-pyrrolidin-3-ylbenzamide?
The canonical SMILES for 2-chloro-5-(3,3-dimethylbutanoylamino)-N-propyl-N-pyrrolidin-3-ylbenzamide is CCCN(C(=O)c1cc(NC(=O)CC(C)(C)C)ccc1Cl)C1CCNC1.
What is the InChIKey of 2-chloro-5-(3,3-dimethylbutanoylamino)-N-propyl-N-pyrrolidin-3-ylbenzamide?
The InChIKey is CXFXICQOEXFSFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30ClN3O2/c1-5-10-24(15-8-9-22-13-15)19(26)16-11-14(6-7-17(16)21)23-18(25)12-20(2,3)4/h6-7,11,15,22H,5,8-10,12-13H2,1-4H3,(H,23,25).
What are the key properties of 2-chloro-5-(3,3-dimethylbutanoylamino)-N-propyl-N-pyrrolidin-3-ylbenzamide?
2-chloro-5-(3,3-dimethylbutanoylamino)-N-propyl-N-pyrrolidin-3-ylbenzamide has a molecular weight of 379.93 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(3,3-dimethylbutanoylamino)-N-propyl-N-pyrrolidin-3-ylbenzamide is sourced from PubChem (CID 119533243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).