5-amino-2-methyl-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]benzamide;dihydrochloride

C21H29Cl2N3O — CID 120645543

IUPAC5-amino-2-methyl-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]benzamide;dihydrochloride
SMILESCc1ccc(N)cc1C(=O)NCC1CCN(CCc2ccccc2)C1.Cl.Cl
InChIInChI=1S/C21H27N3O.2ClH/c1-16-7-8-19(22)13-20(16)21(25)23-14-18-10-12-24(15-18)11-9-17-5-3-2-4-6-17;;/h2-8,13,18H,9-12,14-15,22H2,1H3,(H,23,25);2*1H
InChIKeyNRKAAUDRSAUALW-UHFFFAOYSA-N
MW410.39 g/mol
LogP3.72
Rot. Bonds6

About 5-amino-2-methyl-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]benzamide;dihydrochloride

5-amino-2-methyl-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]benzamide;dihydrochloride (PubChem CID 120645543) has the molecular formula C21H29Cl2N3O and a molecular weight of 410.39 g/mol. Its IUPAC name is 5-amino-2-methyl-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]benzamide;dihydrochloride.

Molecular Properties

Compound Name5-amino-2-methyl-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]benzamide;dihydrochloride
PubChem CID120645543
Molecular FormulaC21H29Cl2N3O
Molecular Weight410.39 g/mol
Exact Mass409.17
IUPAC Name5-amino-2-methyl-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]benzamide;dihydrochloride
SMILESCc1ccc(N)cc1C(=O)NCC1CCN(CCc2ccccc2)C1.Cl.Cl
InChIInChI=1S/C21H27N3O.2ClH/c1-16-7-8-19(22)13-20(16)21(25)23-14-18-10-12-24(15-18)11-9-17-5-3-2-4-6-17;;/h2-8,13,18H,9-12,14-15,22H2,1H3,(H,23,25);2*1H
InChIKeyNRKAAUDRSAUALW-UHFFFAOYSA-N
XLogP3.72
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.39
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-amino-2-methyl-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]benzamide;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-amino-N-[(1-benzylpiperidin-4-yl)methyl]-2-methylbenzamide
CID 120645363
1-(3,4-dimethylphenyl)-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]urea
CID 23607955
1-(5-chloro-2-methylphenyl)-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]urea
CID 23607953
N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]naphthalene-2-carboxamide
CID 75369445
5-amino-N-(cyclobutylmethyl)-2-methylbenzamide;hydrochloride
CID 120622474
4-amino-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]pentanamide;dihydrochloride
CID 120565089
5-amino-N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylbenzamide
CID 120645819
2-(methylamino)-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]acetamide
CID 120704332
4-amino-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]pentanamide
CID 120565090
5-amino-N-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methylbenzamide
CID 120645355
2-(3-fluorophenyl)-N-[[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]acetamide
CID 95302178
5-amino-2-methyl-N-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]benzamide;hydrochloride
CID 120636550

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-methyl-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]benzamide;dihydrochloride?
The IUPAC name of 5-amino-2-methyl-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]benzamide;dihydrochloride (CID 120645543) is 5-amino-2-methyl-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]benzamide;dihydrochloride.
What is the SMILES notation for 5-amino-2-methyl-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]benzamide;dihydrochloride?
The canonical SMILES for 5-amino-2-methyl-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]benzamide;dihydrochloride is Cc1ccc(N)cc1C(=O)NCC1CCN(CCc2ccccc2)C1.Cl.Cl.
What is the InChIKey of 5-amino-2-methyl-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]benzamide;dihydrochloride?
The InChIKey is NRKAAUDRSAUALW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O.2ClH/c1-16-7-8-19(22)13-20(16)21(25)23-14-18-10-12-24(15-18)11-9-17-5-3-2-4-6-17;;/h2-8,13,18H,9-12,14-15,22H2,1H3,(H,23,25);2*1H.
What are the key properties of 5-amino-2-methyl-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]benzamide;dihydrochloride?
5-amino-2-methyl-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]benzamide;dihydrochloride has a molecular weight of 410.39 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-methyl-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]benzamide;dihydrochloride is sourced from PubChem (CID 120645543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).