3,5-dimethoxy-N-[3-methyl-1-oxo-1-(pyrrolidin-2-ylmethylamino)butan-2-yl]benzamide;hydrochloride

C19H30ClN3O4 — CID 119513287

IUPAC3,5-dimethoxy-N-[3-methyl-1-oxo-1-(pyrrolidin-2-ylmethylamino)butan-2-yl]benzamide;hydrochloride
SMILESCOc1cc(OC)cc(C(=O)NC(C(=O)NCC2CCCN2)C(C)C)c1.Cl
InChIInChI=1S/C19H29N3O4.ClH/c1-12(2)17(19(24)21-11-14-6-5-7-20-14)22-18(23)13-8-15(25-3)10-16(9-13)26-4;/h8-10,12,14,17,20H,5-7,11H2,1-4H3,(H,21,24)(H,22,23);1H
InChIKeyQRRWBGJDNKCDIG-UHFFFAOYSA-N
MW399.92 g/mol
LogP1.75
Rot. Bonds8

About 3,5-dimethoxy-N-[3-methyl-1-oxo-1-(pyrrolidin-2-ylmethylamino)butan-2-yl]benzamide;hydrochloride

3,5-dimethoxy-N-[3-methyl-1-oxo-1-(pyrrolidin-2-ylmethylamino)butan-2-yl]benzamide;hydrochloride (PubChem CID 119513287) has the molecular formula C19H30ClN3O4 and a molecular weight of 399.92 g/mol. Its IUPAC name is 3,5-dimethoxy-N-[3-methyl-1-oxo-1-(pyrrolidin-2-ylmethylamino)butan-2-yl]benzamide;hydrochloride.

Molecular Properties

Compound Name3,5-dimethoxy-N-[3-methyl-1-oxo-1-(pyrrolidin-2-ylmethylamino)butan-2-yl]benzamide;hydrochloride
PubChem CID119513287
Molecular FormulaC19H30ClN3O4
Molecular Weight399.92 g/mol
Exact Mass399.19
IUPAC Name3,5-dimethoxy-N-[3-methyl-1-oxo-1-(pyrrolidin-2-ylmethylamino)butan-2-yl]benzamide;hydrochloride
SMILESCOc1cc(OC)cc(C(=O)NC(C(=O)NCC2CCCN2)C(C)C)c1.Cl
InChIInChI=1S/C19H29N3O4.ClH/c1-12(2)17(19(24)21-11-14-6-5-7-20-14)22-18(23)13-8-15(25-3)10-16(9-13)26-4;/h8-10,12,14,17,20H,5-7,11H2,1-4H3,(H,21,24)(H,22,23);1H
InChIKeyQRRWBGJDNKCDIG-UHFFFAOYSA-N
XLogP1.75
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.92
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-methoxy-N-[3-methyl-1-oxo-1-(pyrrolidin-2-ylmethylamino)butan-2-yl]benzamide;hydrochloride
CID 119511819
3,5-dimethoxy-N-[3-methyl-1-oxo-1-(2-piperidin-3-ylethylamino)butan-2-yl]benzamide
CID 119558164
N-[3-methyl-1-oxo-1-(pyrrolidin-2-ylmethylamino)butan-2-yl]thiophene-2-carboxamide;hydrochloride
CID 119513122
2-[(4-methoxyphenyl)sulfonylamino]-3-methyl-N-(pyrrolidin-2-ylmethyl)butanamide
CID 119513298
4-methoxy-N-[3-methyl-1-oxo-1-(piperidin-3-ylmethylamino)butan-2-yl]benzamide
CID 119461802
N-[1-[(2-amino-1-cyclopropylethyl)amino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide;hydrochloride
CID 119616306
N-[1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 75440136
N-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 42704068
3,5-dimethoxy-N-[(2S)-3-methyl-1-oxo-1-[2-[[(2R)-oxolan-2-yl]methylcarbamothioyl]hydrazinyl]butan-2-yl]benzamide
CID 34083008
N-[1-[[1-(4-fluorophenyl)cyclobutyl]methylamino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 60615466
cis-(1S,3R)-3-[[2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]amino]cyclopentane-1-carboxylic acid
CID 120676112
3,5-dimethoxy-N-[3-methyl-1-oxo-1-[(1-phenylcyclobutyl)methylamino]butan-2-yl]benzamide
CID 17492145

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethoxy-N-[3-methyl-1-oxo-1-(pyrrolidin-2-ylmethylamino)butan-2-yl]benzamide;hydrochloride?
The IUPAC name of 3,5-dimethoxy-N-[3-methyl-1-oxo-1-(pyrrolidin-2-ylmethylamino)butan-2-yl]benzamide;hydrochloride (CID 119513287) is 3,5-dimethoxy-N-[3-methyl-1-oxo-1-(pyrrolidin-2-ylmethylamino)butan-2-yl]benzamide;hydrochloride.
What is the SMILES notation for 3,5-dimethoxy-N-[3-methyl-1-oxo-1-(pyrrolidin-2-ylmethylamino)butan-2-yl]benzamide;hydrochloride?
The canonical SMILES for 3,5-dimethoxy-N-[3-methyl-1-oxo-1-(pyrrolidin-2-ylmethylamino)butan-2-yl]benzamide;hydrochloride is COc1cc(OC)cc(C(=O)NC(C(=O)NCC2CCCN2)C(C)C)c1.Cl.
What is the InChIKey of 3,5-dimethoxy-N-[3-methyl-1-oxo-1-(pyrrolidin-2-ylmethylamino)butan-2-yl]benzamide;hydrochloride?
The InChIKey is QRRWBGJDNKCDIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O4.ClH/c1-12(2)17(19(24)21-11-14-6-5-7-20-14)22-18(23)13-8-15(25-3)10-16(9-13)26-4;/h8-10,12,14,17,20H,5-7,11H2,1-4H3,(H,21,24)(H,22,23);1H.
What are the key properties of 3,5-dimethoxy-N-[3-methyl-1-oxo-1-(pyrrolidin-2-ylmethylamino)butan-2-yl]benzamide;hydrochloride?
3,5-dimethoxy-N-[3-methyl-1-oxo-1-(pyrrolidin-2-ylmethylamino)butan-2-yl]benzamide;hydrochloride has a molecular weight of 399.92 g/mol, XLogP of 1.75, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethoxy-N-[3-methyl-1-oxo-1-(pyrrolidin-2-ylmethylamino)butan-2-yl]benzamide;hydrochloride is sourced from PubChem (CID 119513287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).