N-[3-[(4-hydroxypyrrolidin-3-yl)methylamino]-3-oxo-1-phenylpropyl]benzamide;hydrochloride

C21H26ClN3O3 — CID 120945393

IUPACN-[3-[(4-hydroxypyrrolidin-3-yl)methylamino]-3-oxo-1-phenylpropyl]benzamide;hydrochloride
SMILESCl.O=C(CC(NC(=O)c1ccccc1)c1ccccc1)NCC1CNCC1O
InChIInChI=1S/C21H25N3O3.ClH/c25-19-14-22-12-17(19)13-23-20(26)11-18(15-7-3-1-4-8-15)24-21(27)16-9-5-2-6-10-16;/h1-10,17-19,22,25H,11-14H2,(H,23,26)(H,24,27);1H
InChIKeyAEUMRJYAYNTNLR-UHFFFAOYSA-N
MW403.91 g/mol
LogP1.67
Rot. Bonds7

About N-[3-[(4-hydroxypyrrolidin-3-yl)methylamino]-3-oxo-1-phenylpropyl]benzamide;hydrochloride

N-[3-[(4-hydroxypyrrolidin-3-yl)methylamino]-3-oxo-1-phenylpropyl]benzamide;hydrochloride (PubChem CID 120945393) has the molecular formula C21H26ClN3O3 and a molecular weight of 403.91 g/mol. Its IUPAC name is N-[3-[(4-hydroxypyrrolidin-3-yl)methylamino]-3-oxo-1-phenylpropyl]benzamide;hydrochloride.

Molecular Properties

Compound NameN-[3-[(4-hydroxypyrrolidin-3-yl)methylamino]-3-oxo-1-phenylpropyl]benzamide;hydrochloride
PubChem CID120945393
Molecular FormulaC21H26ClN3O3
Molecular Weight403.91 g/mol
Exact Mass403.17
IUPAC NameN-[3-[(4-hydroxypyrrolidin-3-yl)methylamino]-3-oxo-1-phenylpropyl]benzamide;hydrochloride
SMILESCl.O=C(CC(NC(=O)c1ccccc1)c1ccccc1)NCC1CNCC1O
InChIInChI=1S/C21H25N3O3.ClH/c25-19-14-22-12-17(19)13-23-20(26)11-18(15-7-3-1-4-8-15)24-21(27)16-9-5-2-6-10-16;/h1-10,17-19,22,25H,11-14H2,(H,23,26)(H,24,27);1H
InChIKeyAEUMRJYAYNTNLR-UHFFFAOYSA-N
XLogP1.67
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.91
LogP ≤ 51.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-acetamido-N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-phenylpropanamide;hydrochloride
CID 120943111
N-[3-oxo-1-phenyl-3-(piperidin-3-ylmethylamino)propyl]benzamide
CID 119461783
3-acetamido-3-(4-chlorophenyl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]propanamide;hydrochloride
CID 120946780
N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-phenylacetamide;hydrochloride
CID 120945888
N-[(1S)-3-(ethylamino)-3-oxo-1-phenylpropyl]benzamide
CID 94041793
N-[3-(cyclohex-3-en-1-ylmethylamino)-3-oxo-1-phenylpropyl]benzamide
CID 48875034
3-benzamido-3-phenylpropanoic acid
CID 2834576
(3S)-3-benzamido-3-phenylpropanoic acid
CID 788098
N-[(1R)-3-[[2-(ethylamino)-2-oxoethyl]amino]-3-oxo-1-phenylpropyl]benzamide
CID 9224578
N-[(1R)-3-[[2-(dimethylamino)-2-oxoethyl]amino]-3-oxo-1-phenylpropyl]benzamide
CID 9480729
2-[[(3-benzamido-3-phenylpropanoyl)amino]methyl]-3-cyclopropylpropanoic acid
CID 166240795
N-[3-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]-3-oxo-1-phenylpropyl]benzamide
CID 56537603

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-hydroxypyrrolidin-3-yl)methylamino]-3-oxo-1-phenylpropyl]benzamide;hydrochloride?
The IUPAC name of N-[3-[(4-hydroxypyrrolidin-3-yl)methylamino]-3-oxo-1-phenylpropyl]benzamide;hydrochloride (CID 120945393) is N-[3-[(4-hydroxypyrrolidin-3-yl)methylamino]-3-oxo-1-phenylpropyl]benzamide;hydrochloride.
What is the SMILES notation for N-[3-[(4-hydroxypyrrolidin-3-yl)methylamino]-3-oxo-1-phenylpropyl]benzamide;hydrochloride?
The canonical SMILES for N-[3-[(4-hydroxypyrrolidin-3-yl)methylamino]-3-oxo-1-phenylpropyl]benzamide;hydrochloride is Cl.O=C(CC(NC(=O)c1ccccc1)c1ccccc1)NCC1CNCC1O.
What is the InChIKey of N-[3-[(4-hydroxypyrrolidin-3-yl)methylamino]-3-oxo-1-phenylpropyl]benzamide;hydrochloride?
The InChIKey is AEUMRJYAYNTNLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3.ClH/c25-19-14-22-12-17(19)13-23-20(26)11-18(15-7-3-1-4-8-15)24-21(27)16-9-5-2-6-10-16;/h1-10,17-19,22,25H,11-14H2,(H,23,26)(H,24,27);1H.
What are the key properties of N-[3-[(4-hydroxypyrrolidin-3-yl)methylamino]-3-oxo-1-phenylpropyl]benzamide;hydrochloride?
N-[3-[(4-hydroxypyrrolidin-3-yl)methylamino]-3-oxo-1-phenylpropyl]benzamide;hydrochloride has a molecular weight of 403.91 g/mol, XLogP of 1.67, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-hydroxypyrrolidin-3-yl)methylamino]-3-oxo-1-phenylpropyl]benzamide;hydrochloride is sourced from PubChem (CID 120945393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).