4-methoxy-N-[3-methyl-1-oxo-1-(pyrrolidin-2-ylmethylamino)butan-2-yl]benzamide;hydrochloride

C18H28ClN3O3 — CID 119511819

IUPAC4-methoxy-N-[3-methyl-1-oxo-1-(pyrrolidin-2-ylmethylamino)butan-2-yl]benzamide;hydrochloride
SMILESCOc1ccc(C(=O)NC(C(=O)NCC2CCCN2)C(C)C)cc1.Cl
InChIInChI=1S/C18H27N3O3.ClH/c1-12(2)16(18(23)20-11-14-5-4-10-19-14)21-17(22)13-6-8-15(24-3)9-7-13;/h6-9,12,14,16,19H,4-5,10-11H2,1-3H3,(H,20,23)(H,21,22);1H
InChIKeyXPLIPQATLHQDJH-UHFFFAOYSA-N
MW369.89 g/mol
LogP1.74
Rot. Bonds7

About 4-methoxy-N-[3-methyl-1-oxo-1-(pyrrolidin-2-ylmethylamino)butan-2-yl]benzamide;hydrochloride

4-methoxy-N-[3-methyl-1-oxo-1-(pyrrolidin-2-ylmethylamino)butan-2-yl]benzamide;hydrochloride (PubChem CID 119511819) has the molecular formula C18H28ClN3O3 and a molecular weight of 369.89 g/mol. Its IUPAC name is 4-methoxy-N-[3-methyl-1-oxo-1-(pyrrolidin-2-ylmethylamino)butan-2-yl]benzamide;hydrochloride.

Molecular Properties

Compound Name4-methoxy-N-[3-methyl-1-oxo-1-(pyrrolidin-2-ylmethylamino)butan-2-yl]benzamide;hydrochloride
PubChem CID119511819
Molecular FormulaC18H28ClN3O3
Molecular Weight369.89 g/mol
Exact Mass369.18
IUPAC Name4-methoxy-N-[3-methyl-1-oxo-1-(pyrrolidin-2-ylmethylamino)butan-2-yl]benzamide;hydrochloride
SMILESCOc1ccc(C(=O)NC(C(=O)NCC2CCCN2)C(C)C)cc1.Cl
InChIInChI=1S/C18H27N3O3.ClH/c1-12(2)16(18(23)20-11-14-5-4-10-19-14)21-17(22)13-6-8-15(24-3)9-7-13;/h6-9,12,14,16,19H,4-5,10-11H2,1-3H3,(H,20,23)(H,21,22);1H
InChIKeyXPLIPQATLHQDJH-UHFFFAOYSA-N
XLogP1.74
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.89
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3,5-dimethoxy-N-[3-methyl-1-oxo-1-(pyrrolidin-2-ylmethylamino)butan-2-yl]benzamide;hydrochloride
CID 119513287
4-methoxy-N-[3-methyl-1-oxo-1-(piperidin-3-ylmethylamino)butan-2-yl]benzamide
CID 119461802
2-[(4-methoxyphenyl)sulfonylamino]-3-methyl-N-(pyrrolidin-2-ylmethyl)butanamide
CID 119513298
4-methoxy-N-[3-methyl-1-[(2-methylpiperidin-3-yl)amino]-1-oxobutan-2-yl]benzamide
CID 120577935
N-[3-methyl-1-oxo-1-(pyrrolidin-2-ylmethylamino)butan-2-yl]thiophene-2-carboxamide;hydrochloride
CID 119513122
N-[1-[(2-tert-butyloxan-3-yl)methylamino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 86971626
4-methoxy-N-[1-[2-(4-methoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 51157879
4-methoxy-N-[3-methyl-1-[2-(2-methylcyclohexyl)oxyethylamino]-1-oxobutan-2-yl]benzamide
CID 55713355
4-methoxy-N-[1-[(4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 51159134
4-fluoro-N-[1-[2-(4-methoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 51157888
N-[1-(butylamino)-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 3944138
3-(4-methoxyphenyl)sulfonyl-2-methyl-N-(pyrrolidin-2-ylmethyl)propanamide
CID 119510894

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[3-methyl-1-oxo-1-(pyrrolidin-2-ylmethylamino)butan-2-yl]benzamide;hydrochloride?
The IUPAC name of 4-methoxy-N-[3-methyl-1-oxo-1-(pyrrolidin-2-ylmethylamino)butan-2-yl]benzamide;hydrochloride (CID 119511819) is 4-methoxy-N-[3-methyl-1-oxo-1-(pyrrolidin-2-ylmethylamino)butan-2-yl]benzamide;hydrochloride.
What is the SMILES notation for 4-methoxy-N-[3-methyl-1-oxo-1-(pyrrolidin-2-ylmethylamino)butan-2-yl]benzamide;hydrochloride?
The canonical SMILES for 4-methoxy-N-[3-methyl-1-oxo-1-(pyrrolidin-2-ylmethylamino)butan-2-yl]benzamide;hydrochloride is COc1ccc(C(=O)NC(C(=O)NCC2CCCN2)C(C)C)cc1.Cl.
What is the InChIKey of 4-methoxy-N-[3-methyl-1-oxo-1-(pyrrolidin-2-ylmethylamino)butan-2-yl]benzamide;hydrochloride?
The InChIKey is XPLIPQATLHQDJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3.ClH/c1-12(2)16(18(23)20-11-14-5-4-10-19-14)21-17(22)13-6-8-15(24-3)9-7-13;/h6-9,12,14,16,19H,4-5,10-11H2,1-3H3,(H,20,23)(H,21,22);1H.
What are the key properties of 4-methoxy-N-[3-methyl-1-oxo-1-(pyrrolidin-2-ylmethylamino)butan-2-yl]benzamide;hydrochloride?
4-methoxy-N-[3-methyl-1-oxo-1-(pyrrolidin-2-ylmethylamino)butan-2-yl]benzamide;hydrochloride has a molecular weight of 369.89 g/mol, XLogP of 1.74, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[3-methyl-1-oxo-1-(pyrrolidin-2-ylmethylamino)butan-2-yl]benzamide;hydrochloride is sourced from PubChem (CID 119511819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).