N-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]-4-methoxybenzamide;hydrochloride

C22H28ClN3O3 — CID 120807240

IUPACN-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]-4-methoxybenzamide;hydrochloride
SMILESCOc1ccc(C(=O)NC(C(=O)N2CCC(C)(CN)C2)c2ccccc2)cc1.Cl
InChIInChI=1S/C22H27N3O3.ClH/c1-22(14-23)12-13-25(15-22)21(27)19(16-6-4-3-5-7-16)24-20(26)17-8-10-18(28-2)11-9-17;/h3-11,19H,12-15,23H2,1-2H3,(H,24,26);1H
InChIKeyPYVYZSBSZRAZHY-UHFFFAOYSA-N
MW417.94 g/mol
LogP2.79
Rot. Bonds6

About N-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]-4-methoxybenzamide;hydrochloride

N-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]-4-methoxybenzamide;hydrochloride (PubChem CID 120807240) has the molecular formula C22H28ClN3O3 and a molecular weight of 417.94 g/mol. Its IUPAC name is N-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]-4-methoxybenzamide;hydrochloride.

Molecular Properties

Compound NameN-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]-4-methoxybenzamide;hydrochloride
PubChem CID120807240
Molecular FormulaC22H28ClN3O3
Molecular Weight417.94 g/mol
Exact Mass417.18
IUPAC NameN-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]-4-methoxybenzamide;hydrochloride
SMILESCOc1ccc(C(=O)NC(C(=O)N2CCC(C)(CN)C2)c2ccccc2)cc1.Cl
InChIInChI=1S/C22H27N3O3.ClH/c1-22(14-23)12-13-25(15-22)21(27)19(16-6-4-3-5-7-16)24-20(26)17-8-10-18(28-2)11-9-17;/h3-11,19H,12-15,23H2,1-2H3,(H,24,26);1H
InChIKeyPYVYZSBSZRAZHY-UHFFFAOYSA-N
XLogP2.79
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.94
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-methoxy-N-[(1S)-2-oxo-1-phenyl-2-piperidin-1-ylethyl]benzamide
CID 110286844
4-methoxy-N-[(1S)-2-(4-methylpiperazin-1-yl)-2-oxo-1-phenylethyl]benzamide
CID 110287010
4-methoxy-N-[2-[4-(methylamino)piperidin-1-yl]-2-oxo-1-phenylethyl]benzamide;hydrochloride
CID 119562927
4-methoxy-N-[2-oxo-1-phenyl-2-[4-[(propan-2-ylamino)methyl]piperidin-1-yl]ethyl]benzamide;hydrochloride
CID 10139436
N-[1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 120810441
N-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxo-1-phenylpropyl]-4-methylbenzamide
CID 120809941
(2R)-2-[(4-methoxybenzoyl)amino]-2-phenylacetate
CID 6948068
N-(2-amino-2-oxo-1-phenylethyl)-4-methoxybenzamide
CID 51315270
3,5-dimethoxy-N-[(1S)-2-(4-methylpiperazin-1-yl)-2-oxo-1-phenylethyl]benzamide
CID 110287011
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-naphthalen-2-ylpropan-1-one
CID 120809709
2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-phenyl-1-piperidin-1-ylethanone;hydrochloride
CID 120772241
(E)-3-(4-methoxyphenyl)-N-[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]but-2-enamide
CID 110306126

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]-4-methoxybenzamide;hydrochloride?
The IUPAC name of N-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]-4-methoxybenzamide;hydrochloride (CID 120807240) is N-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]-4-methoxybenzamide;hydrochloride.
What is the SMILES notation for N-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]-4-methoxybenzamide;hydrochloride?
The canonical SMILES for N-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]-4-methoxybenzamide;hydrochloride is COc1ccc(C(=O)NC(C(=O)N2CCC(C)(CN)C2)c2ccccc2)cc1.Cl.
What is the InChIKey of N-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]-4-methoxybenzamide;hydrochloride?
The InChIKey is PYVYZSBSZRAZHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3.ClH/c1-22(14-23)12-13-25(15-22)21(27)19(16-6-4-3-5-7-16)24-20(26)17-8-10-18(28-2)11-9-17;/h3-11,19H,12-15,23H2,1-2H3,(H,24,26);1H.
What are the key properties of N-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]-4-methoxybenzamide;hydrochloride?
N-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]-4-methoxybenzamide;hydrochloride has a molecular weight of 417.94 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]-4-methoxybenzamide;hydrochloride is sourced from PubChem (CID 120807240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).