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

C23H30ClN3O2 — CID 22992920

IUPAC3-chloro-4-[[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-methylamino]-N-propylbenzamide
SMILESCCCNC(=O)c1ccc(N(C)C(CN2CCC(O)C2)c2ccccc2)c(Cl)c1
InChIInChI=1S/C23H30ClN3O2/c1-3-12-25-23(29)18-9-10-21(20(24)14-18)26(2)22(17-7-5-4-6-8-17)16-27-13-11-19(28)15-27/h4-10,14,19,22,28H,3,11-13,15-16H2,1-2H3,(H,25,29)
InChIKeyHORXIGQZECFGHU-UHFFFAOYSA-N
MW415.97 g/mol
LogP3.72
Rot. Bonds8

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

3-chloro-4-[[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-methylamino]-N-propylbenzamide (PubChem CID 22992920) has the molecular formula C23H30ClN3O2 and a molecular weight of 415.97 g/mol. Its IUPAC name is 3-chloro-4-[[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-methylamino]-N-propylbenzamide.

Molecular Properties

Compound Name3-chloro-4-[[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-methylamino]-N-propylbenzamide
PubChem CID22992920
Molecular FormulaC23H30ClN3O2
Molecular Weight415.97 g/mol
Exact Mass415.20
IUPAC Name3-chloro-4-[[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-methylamino]-N-propylbenzamide
SMILESCCCNC(=O)c1ccc(N(C)C(CN2CCC(O)C2)c2ccccc2)c(Cl)c1
InChIInChI=1S/C23H30ClN3O2/c1-3-12-25-23(29)18-9-10-21(20(24)14-18)26(2)22(17-7-5-4-6-8-17)16-27-13-11-19(28)15-27/h4-10,14,19,22,28H,3,11-13,15-16H2,1-2H3,(H,25,29)
InChIKeyHORXIGQZECFGHU-UHFFFAOYSA-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

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Related Compounds

[3-chloro-4-[[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]benzoyl]azanide;praseodymium
CID 59946012
3-chloro-4-[[(2R)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-phenylethyl]-methylamino]-N-propylbenzamide
CID 67605528
N-butyl-4-[[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-methylamino]benzamide
CID 57211752
4-[[(1S)-2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-methylamino]-N-propylbenzamide;(2E)-2-methylpenta-2,4-dienoic acid
CID 142276646
4-[[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]-N-(3,3,3-trifluoropropyl)benzamide
CID 20640569
(2-chlorobenzoyl)azanide;(3S)-1-[(2S)-2-(dimethylamino)-2-phenylethyl]pyrrolidin-3-ol;praseodymium
CID 160869676
4-[[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]-N-prop-2-ynylbenzamide
CID 21361724
4-[[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-methylamino]-N,N-dimethylbenzamide
CID 57208985
6-[[2-[3-(methoxymethoxy)pyrrolidin-1-yl]-1-phenylethyl]-methylamino]-N-propylpyridine-3-carboxamide
CID 18359001
4-[[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]-N-(2,2,3,3,3-pentafluoropropyl)benzamide
CID 20640568
2-chloro-4-[[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]benzamide
CID 59946023
2-chloro-4-[methyl-[(1S)-2-[(3S)-3-(oxan-2-yloxy)pyrrolidin-1-yl]-1-phenylethyl]amino]-N-propylbenzamide
CID 20640585

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-methylamino]-N-propylbenzamide?
The IUPAC name of 3-chloro-4-[[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-methylamino]-N-propylbenzamide (CID 22992920) is 3-chloro-4-[[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-methylamino]-N-propylbenzamide.
What is the SMILES notation for 3-chloro-4-[[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-methylamino]-N-propylbenzamide?
The canonical SMILES for 3-chloro-4-[[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-methylamino]-N-propylbenzamide is CCCNC(=O)c1ccc(N(C)C(CN2CCC(O)C2)c2ccccc2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-methylamino]-N-propylbenzamide?
The InChIKey is HORXIGQZECFGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN3O2/c1-3-12-25-23(29)18-9-10-21(20(24)14-18)26(2)22(17-7-5-4-6-8-17)16-27-13-11-19(28)15-27/h4-10,14,19,22,28H,3,11-13,15-16H2,1-2H3,(H,25,29).
What are the key properties of 3-chloro-4-[[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-methylamino]-N-propylbenzamide?
3-chloro-4-[[2-(3-hydroxypyrrolidin-1-yl)-1-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-[[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-methylamino]-N-propylbenzamide is sourced from PubChem (CID 22992920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).