3-chloro-4-[[(2R)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-phenylethyl]-methylamino]-N-propylbenzamide

C23H30ClN3O2 — CID 67605528

IUPAC3-chloro-4-[[(2R)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-phenylethyl]-methylamino]-N-propylbenzamide
SMILESCCCNC(=O)c1ccc(N(C)C[C@@H](c2ccccc2)N2CC[C@H](O)C2)c(Cl)c1
InChIInChI=1S/C23H30ClN3O2/c1-3-12-25-23(29)18-9-10-21(20(24)14-18)26(2)16-22(17-7-5-4-6-8-17)27-13-11-19(28)15-27/h4-10,14,19,22,28H,3,11-13,15-16H2,1-2H3,(H,25,29)/t19-,22-/m0/s1
InChIKeyATMKRPNGWLAGKG-UGKGYDQZSA-N
MW415.97 g/mol
LogP3.72
Rot. Bonds8

About 3-chloro-4-[[(2R)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-phenylethyl]-methylamino]-N-propylbenzamide

3-chloro-4-[[(2R)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-phenylethyl]-methylamino]-N-propylbenzamide (PubChem CID 67605528) has the molecular formula C23H30ClN3O2 and a molecular weight of 415.97 g/mol. Its IUPAC name is 3-chloro-4-[[(2R)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-phenylethyl]-methylamino]-N-propylbenzamide.

Molecular Properties

Compound Name3-chloro-4-[[(2R)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-phenylethyl]-methylamino]-N-propylbenzamide
PubChem CID67605528
Molecular FormulaC23H30ClN3O2
Molecular Weight415.97 g/mol
Exact Mass415.20
IUPAC Name3-chloro-4-[[(2R)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-phenylethyl]-methylamino]-N-propylbenzamide
SMILESCCCNC(=O)c1ccc(N(C)C[C@@H](c2ccccc2)N2CC[C@H](O)C2)c(Cl)c1
InChIInChI=1S/C23H30ClN3O2/c1-3-12-25-23(29)18-9-10-21(20(24)14-18)26(2)16-22(17-7-5-4-6-8-17)27-13-11-19(28)15-27/h4-10,14,19,22,28H,3,11-13,15-16H2,1-2H3,(H,25,29)/t19-,22-/m0/s1
InChIKeyATMKRPNGWLAGKG-UGKGYDQZSA-N
XLogP3.72
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.97
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-chloro-4-[[(2R)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-phenylethyl]-methylamino]-N-propylbenzamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[(2R)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-phenylethyl]-methylamino]-N-propylbenzamide?
The IUPAC name of 3-chloro-4-[[(2R)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-phenylethyl]-methylamino]-N-propylbenzamide (CID 67605528) is 3-chloro-4-[[(2R)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-phenylethyl]-methylamino]-N-propylbenzamide.
What is the SMILES notation for 3-chloro-4-[[(2R)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-phenylethyl]-methylamino]-N-propylbenzamide?
The canonical SMILES for 3-chloro-4-[[(2R)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-phenylethyl]-methylamino]-N-propylbenzamide is CCCNC(=O)c1ccc(N(C)C[C@@H](c2ccccc2)N2CC[C@H](O)C2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[[(2R)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-phenylethyl]-methylamino]-N-propylbenzamide?
The InChIKey is ATMKRPNGWLAGKG-UGKGYDQZSA-N. The full InChI is InChI=1S/C23H30ClN3O2/c1-3-12-25-23(29)18-9-10-21(20(24)14-18)26(2)16-22(17-7-5-4-6-8-17)27-13-11-19(28)15-27/h4-10,14,19,22,28H,3,11-13,15-16H2,1-2H3,(H,25,29)/t19-,22-/m0/s1.
What are the key properties of 3-chloro-4-[[(2R)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-phenylethyl]-methylamino]-N-propylbenzamide?
3-chloro-4-[[(2R)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-phenylethyl]-methylamino]-N-propylbenzamide has a molecular weight of 415.97 g/mol, XLogP of 3.72, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[(2R)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-phenylethyl]-methylamino]-N-propylbenzamide is sourced from PubChem (CID 67605528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).