4-[[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]-N-prop-2-ynylbenzamide

C23H27N3O2 — CID 21361724

IUPAC4-[[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]-N-prop-2-ynylbenzamide
SMILESC#CCNC(=O)c1ccc(N(C)[C@H](CN2CC[C@H](O)C2)c2ccccc2)cc1
InChIInChI=1S/C23H27N3O2/c1-3-14-24-23(28)19-9-11-20(12-10-19)25(2)22(18-7-5-4-6-8-18)17-26-15-13-21(27)16-26/h1,4-12,21-22,27H,13-17H2,2H3,(H,24,28)/t21-,22+/m0/s1
InChIKeyXSDNJRHBQZLQOK-FCHUYYIVSA-N
MW377.49 g/mol
LogP2.29
Rot. Bonds7

About 4-[[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]-N-prop-2-ynylbenzamide

4-[[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]-N-prop-2-ynylbenzamide (PubChem CID 21361724) has the molecular formula C23H27N3O2 and a molecular weight of 377.49 g/mol. Its IUPAC name is 4-[[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]-N-prop-2-ynylbenzamide.

Molecular Properties

Compound Name4-[[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]-N-prop-2-ynylbenzamide
PubChem CID21361724
Molecular FormulaC23H27N3O2
Molecular Weight377.49 g/mol
Exact Mass377.21
IUPAC Name4-[[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]-N-prop-2-ynylbenzamide
SMILESC#CCNC(=O)c1ccc(N(C)[C@H](CN2CC[C@H](O)C2)c2ccccc2)cc1
InChIInChI=1S/C23H27N3O2/c1-3-14-24-23(28)19-9-11-20(12-10-19)25(2)22(18-7-5-4-6-8-18)17-26-15-13-21(27)16-26/h1,4-12,21-22,27H,13-17H2,2H3,(H,24,28)/t21-,22+/m0/s1
InChIKeyXSDNJRHBQZLQOK-FCHUYYIVSA-N
XLogP2.29
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-butyl-4-[[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-methylamino]benzamide
CID 57211752
4-[[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-methylamino]-N,N-dimethylbenzamide
CID 57208985
4-[[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]-N-(3,3,3-trifluoropropyl)benzamide
CID 20640569
4-[[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]-N-(2,2,3,3,3-pentafluoropropyl)benzamide
CID 20640568
4-[[(1S)-2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-methylamino]-N-propylbenzamide;(2E)-2-methylpenta-2,4-dienoic acid
CID 142276646
(2-chlorobenzoyl)azanide;(3S)-1-[(2S)-2-(dimethylamino)-2-phenylethyl]pyrrolidin-3-ol;praseodymium
CID 160869676
3-chloro-4-[[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-methylamino]-N-propylbenzamide
CID 22992920
2-chloro-4-[[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]benzamide
CID 59946023
N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methyl-2-(N-methylanilino)acetamide
CID 21074159
[3-chloro-4-[[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]benzoyl]azanide;praseodymium
CID 59946012
4-[[(1R)-2-[(3S)-3-hydroxycyclopentyl]-1-phenylethyl]-methylamino]-N-propylbenzamide
CID 135010293
2-(2-cyanoanilino)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide
CID 11485758

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]-N-prop-2-ynylbenzamide?
The IUPAC name of 4-[[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]-N-prop-2-ynylbenzamide (CID 21361724) is 4-[[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]-N-prop-2-ynylbenzamide.
What is the SMILES notation for 4-[[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]-N-prop-2-ynylbenzamide?
The canonical SMILES for 4-[[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]-N-prop-2-ynylbenzamide is C#CCNC(=O)c1ccc(N(C)[C@H](CN2CC[C@H](O)C2)c2ccccc2)cc1.
What is the InChIKey of 4-[[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]-N-prop-2-ynylbenzamide?
The InChIKey is XSDNJRHBQZLQOK-FCHUYYIVSA-N. The full InChI is InChI=1S/C23H27N3O2/c1-3-14-24-23(28)19-9-11-20(12-10-19)25(2)22(18-7-5-4-6-8-18)17-26-15-13-21(27)16-26/h1,4-12,21-22,27H,13-17H2,2H3,(H,24,28)/t21-,22+/m0/s1.
What are the key properties of 4-[[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]-N-prop-2-ynylbenzamide?
4-[[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]-N-prop-2-ynylbenzamide has a molecular weight of 377.49 g/mol, XLogP of 2.29, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]-N-prop-2-ynylbenzamide is sourced from PubChem (CID 21361724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).