4-[[(1S)-2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-methylamino]-N-propylbenzamide;(2E)-2-methylpenta-2,4-dienoic acid

C29H39N3O4 — CID 142276646

IUPAC4-[[(1S)-2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-methylamino]-N-propylbenzamide;(2E)-2-methylpenta-2,4-dienoic acid
SMILESC=C/C=C(\C)C(=O)O.CCCNC(=O)c1ccc(N(C)[C@H](CN2CCC(O)C2)c2ccccc2)cc1
InChIInChI=1S/C23H31N3O2.C6H8O2/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;1-3-4-5(2)6(7)8/h4-12,21-22,27H,3,13-17H2,1-2H3,(H,24,28);3-4H,1H2,2H3,(H,7,8)/b;5-4+/t21?,22-;/m1./s1
InChIKeyKFLWMGQZHGBXJM-UZPJFAQDSA-N
MW493.65 g/mol
LogP4.27
Rot. Bonds10

About 4-[[(1S)-2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-methylamino]-N-propylbenzamide;(2E)-2-methylpenta-2,4-dienoic acid

4-[[(1S)-2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-methylamino]-N-propylbenzamide;(2E)-2-methylpenta-2,4-dienoic acid (PubChem CID 142276646) has the molecular formula C29H39N3O4 and a molecular weight of 493.65 g/mol. Its IUPAC name is 4-[[(1S)-2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-methylamino]-N-propylbenzamide;(2E)-2-methylpenta-2,4-dienoic acid.

Molecular Properties

Compound Name4-[[(1S)-2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-methylamino]-N-propylbenzamide;(2E)-2-methylpenta-2,4-dienoic acid
PubChem CID142276646
Molecular FormulaC29H39N3O4
Molecular Weight493.65 g/mol
Exact Mass493.29
IUPAC Name4-[[(1S)-2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-methylamino]-N-propylbenzamide;(2E)-2-methylpenta-2,4-dienoic acid
SMILESC=C/C=C(\C)C(=O)O.CCCNC(=O)c1ccc(N(C)[C@H](CN2CCC(O)C2)c2ccccc2)cc1
InChIInChI=1S/C23H31N3O2.C6H8O2/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;1-3-4-5(2)6(7)8/h4-12,21-22,27H,3,13-17H2,1-2H3,(H,24,28);3-4H,1H2,2H3,(H,7,8)/b;5-4+/t21?,22-;/m1./s1
InChIKeyKFLWMGQZHGBXJM-UZPJFAQDSA-N
XLogP4.27
TPSA93.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.65
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-butyl-4-[[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-methylamino]benzamide
CID 57211752
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-prop-2-ynylbenzamide
CID 21361724
3-chloro-4-[[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-methylamino]-N-propylbenzamide
CID 22992920
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-(2,2,3,3,3-pentafluoropropyl)benzamide
CID 20640568
4-[[(1R)-2-[(3S)-3-hydroxycyclopentyl]-1-phenylethyl]-methylamino]-N-propylbenzamide
CID 135010293
2-chloro-4-[[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]benzamide
CID 59946023
6-[[2-[3-(methoxymethoxy)pyrrolidin-1-yl]-1-phenylethyl]-methylamino]-N-propylpyridine-3-carboxamide
CID 18359001
(2-chlorobenzoyl)azanide;(3S)-1-[(2S)-2-(dimethylamino)-2-phenylethyl]pyrrolidin-3-ol;praseodymium
CID 160869676
[3-chloro-4-[[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]benzoyl]azanide;praseodymium
CID 59946012
N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methyl-2-(N-methylanilino)acetamide
CID 21074159

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-methylamino]-N-propylbenzamide;(2E)-2-methylpenta-2,4-dienoic acid?
The IUPAC name of 4-[[(1S)-2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-methylamino]-N-propylbenzamide;(2E)-2-methylpenta-2,4-dienoic acid (CID 142276646) is 4-[[(1S)-2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-methylamino]-N-propylbenzamide;(2E)-2-methylpenta-2,4-dienoic acid.
What is the SMILES notation for 4-[[(1S)-2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-methylamino]-N-propylbenzamide;(2E)-2-methylpenta-2,4-dienoic acid?
The canonical SMILES for 4-[[(1S)-2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-methylamino]-N-propylbenzamide;(2E)-2-methylpenta-2,4-dienoic acid is C=C/C=C(\C)C(=O)O.CCCNC(=O)c1ccc(N(C)[C@H](CN2CCC(O)C2)c2ccccc2)cc1.
What is the InChIKey of 4-[[(1S)-2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-methylamino]-N-propylbenzamide;(2E)-2-methylpenta-2,4-dienoic acid?
The InChIKey is KFLWMGQZHGBXJM-UZPJFAQDSA-N. The full InChI is InChI=1S/C23H31N3O2.C6H8O2/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;1-3-4-5(2)6(7)8/h4-12,21-22,27H,3,13-17H2,1-2H3,(H,24,28);3-4H,1H2,2H3,(H,7,8)/b;5-4+/t21?,22-;/m1./s1.
What are the key properties of 4-[[(1S)-2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-methylamino]-N-propylbenzamide;(2E)-2-methylpenta-2,4-dienoic acid?
4-[[(1S)-2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-methylamino]-N-propylbenzamide;(2E)-2-methylpenta-2,4-dienoic acid has a molecular weight of 493.65 g/mol, XLogP of 4.27, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-methylamino]-N-propylbenzamide;(2E)-2-methylpenta-2,4-dienoic acid is sourced from PubChem (CID 142276646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).