5-amino-N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methylbenzamide;dihydrochloride

C18H22Cl3N3O — CID 120647736

IUPAC5-amino-N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methylbenzamide;dihydrochloride
SMILESCc1ccc(N)cc1C(=O)NC1CCN(c2cccc(Cl)c2)C1.Cl.Cl
InChIInChI=1S/C18H20ClN3O.2ClH/c1-12-5-6-14(20)10-17(12)18(23)21-15-7-8-22(11-15)16-4-2-3-13(19)9-16;;/h2-6,9-10,15H,7-8,11,20H2,1H3,(H,21,23);2*1H
InChIKeyHEZBDGKKYBRKNQ-UHFFFAOYSA-N
MW402.75 g/mol
LogP4.08
Rot. Bonds3

About 5-amino-N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methylbenzamide;dihydrochloride

5-amino-N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methylbenzamide;dihydrochloride (PubChem CID 120647736) has the molecular formula C18H22Cl3N3O and a molecular weight of 402.75 g/mol. Its IUPAC name is 5-amino-N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methylbenzamide;dihydrochloride.

Molecular Properties

Compound Name5-amino-N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methylbenzamide;dihydrochloride
PubChem CID120647736
Molecular FormulaC18H22Cl3N3O
Molecular Weight402.75 g/mol
Exact Mass401.08
IUPAC Name5-amino-N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methylbenzamide;dihydrochloride
SMILESCc1ccc(N)cc1C(=O)NC1CCN(c2cccc(Cl)c2)C1.Cl.Cl
InChIInChI=1S/C18H20ClN3O.2ClH/c1-12-5-6-14(20)10-17(12)18(23)21-15-7-8-22(11-15)16-4-2-3-13(19)9-16;;/h2-6,9-10,15H,7-8,11,20H2,1H3,(H,21,23);2*1H
InChIKeyHEZBDGKKYBRKNQ-UHFFFAOYSA-N
XLogP4.08
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.75
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-amino-5-chloro-N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methoxybenzamide
CID 119899547
(2S)-2-amino-N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-4-methylpentanamide;dihydrochloride
CID 119899554
3-amino-N-[1-(3-chlorophenyl)pyrrolidin-3-yl]bicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride
CID 119899508
N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-(methylamino)propanamide;dihydrochloride
CID 119899530
5-amino-N-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methylbenzamide
CID 120645355
3-amino-N-[1-(3-chlorophenyl)pyrrolidin-3-yl]cyclohexane-1-carboxamide;dihydrochloride
CID 119899510
1-[(3S)-1-(3-chlorophenyl)pyrrolidin-3-yl]-3-(2-sulfamoylethyl)urea
CID 124608464
3-[(5-amino-2-methylbenzoyl)amino]-N-ethylpyrrolidine-1-carboxamide;hydrochloride
CID 120638870
2-(aminomethyl)-N-[(3S)-1-(3-chlorophenyl)pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide
CID 124612387
N-[(3S)-1-(3-chlorophenyl)pyrrolidin-3-yl]-5-hydroxypentanamide
CID 97255932
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-propylguanidine
CID 109462918
N-[1-(3-chlorophenyl)pyrrolidin-3-yl]piperidine-3-carboxamide;dihydrochloride
CID 119899482

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methylbenzamide;dihydrochloride?
The IUPAC name of 5-amino-N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methylbenzamide;dihydrochloride (CID 120647736) is 5-amino-N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methylbenzamide;dihydrochloride.
What is the SMILES notation for 5-amino-N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methylbenzamide;dihydrochloride?
The canonical SMILES for 5-amino-N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methylbenzamide;dihydrochloride is Cc1ccc(N)cc1C(=O)NC1CCN(c2cccc(Cl)c2)C1.Cl.Cl.
What is the InChIKey of 5-amino-N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methylbenzamide;dihydrochloride?
The InChIKey is HEZBDGKKYBRKNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O.2ClH/c1-12-5-6-14(20)10-17(12)18(23)21-15-7-8-22(11-15)16-4-2-3-13(19)9-16;;/h2-6,9-10,15H,7-8,11,20H2,1H3,(H,21,23);2*1H.
What are the key properties of 5-amino-N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methylbenzamide;dihydrochloride?
5-amino-N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methylbenzamide;dihydrochloride has a molecular weight of 402.75 g/mol, XLogP of 4.08, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methylbenzamide;dihydrochloride is sourced from PubChem (CID 120647736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).