4-methoxy-N-[2-[(3-methyl-2-pyridinyl)amino]ethyl]-3-(pyrrolidin-3-ylmethyl)benzamide;dihydrochloride

C21H30Cl2N4O2 — CID 171687182

IUPAC4-methoxy-N-[2-[(3-methyl-2-pyridinyl)amino]ethyl]-3-(pyrrolidin-3-ylmethyl)benzamide;dihydrochloride
SMILESCOc1ccc(C(=O)NCCNc2ncccc2C)cc1CC1CCNC1.Cl.Cl
InChIInChI=1S/C21H28N4O2.2ClH/c1-15-4-3-8-23-20(15)24-10-11-25-21(26)17-5-6-19(27-2)18(13-17)12-16-7-9-22-14-16;;/h3-6,8,13,16,22H,7,9-12,14H2,1-2H3,(H,23,24)(H,25,26);2*1H
InChIKeyFLLQQCRSNHZBME-UHFFFAOYSA-N
MW441.40 g/mol
LogP3.24
Rot. Bonds8

About 4-methoxy-N-[2-[(3-methyl-2-pyridinyl)amino]ethyl]-3-(pyrrolidin-3-ylmethyl)benzamide;dihydrochloride

4-methoxy-N-[2-[(3-methyl-2-pyridinyl)amino]ethyl]-3-(pyrrolidin-3-ylmethyl)benzamide;dihydrochloride (PubChem CID 171687182) has the molecular formula C21H30Cl2N4O2 and a molecular weight of 441.40 g/mol. Its IUPAC name is 4-methoxy-N-[2-[(3-methyl-2-pyridinyl)amino]ethyl]-3-(pyrrolidin-3-ylmethyl)benzamide;dihydrochloride.

Molecular Properties

Compound Name4-methoxy-N-[2-[(3-methyl-2-pyridinyl)amino]ethyl]-3-(pyrrolidin-3-ylmethyl)benzamide;dihydrochloride
PubChem CID171687182
Molecular FormulaC21H30Cl2N4O2
Molecular Weight441.40 g/mol
Exact Mass440.17
IUPAC Name4-methoxy-N-[2-[(3-methyl-2-pyridinyl)amino]ethyl]-3-(pyrrolidin-3-ylmethyl)benzamide;dihydrochloride
SMILESCOc1ccc(C(=O)NCCNc2ncccc2C)cc1CC1CCNC1.Cl.Cl
InChIInChI=1S/C21H28N4O2.2ClH/c1-15-4-3-8-23-20(15)24-10-11-25-21(26)17-5-6-19(27-2)18(13-17)12-16-7-9-22-14-16;;/h3-6,8,13,16,22H,7,9-12,14H2,1-2H3,(H,23,24)(H,25,26);2*1H
InChIKeyFLLQQCRSNHZBME-UHFFFAOYSA-N
XLogP3.24
TPSA75.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.40
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-4-methyl-N-(2-pyrrolidin-3-ylethyl)benzamide
CID 63624894
N-(3-methyl-2-pyridinyl)-3-(pyrrolidin-3-ylmethyl)benzamide
CID 166616860
N-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]-4-methoxy-3-(pyrrolidin-3-ylmethyl)benzamide;hydrochloride
CID 171707629
N-[1-(2-fluorophenyl)piperidin-4-yl]-4-methoxy-3-(pyrrolidin-3-ylmethyl)benzamide
CID 166621811
4-methoxy-N-(1-propylpyrazol-4-yl)-3-(pyrrolidin-3-ylmethyl)benzamide;hydrochloride
CID 171706977
3,4-dimethyl-N-(2-pyrrolidin-3-ylethyl)benzamide;hydrochloride
CID 119537772
3,4-dimethoxy-N-(2-piperidin-3-ylethyl)benzamide;hydrochloride
CID 119557335
N-[3-(5-ethyl-1H-1,2,4-triazol-3-yl)phenyl]-4-methoxy-3-(pyrrolidin-3-ylmethyl)benzamide;hydrochloride
CID 171712061
3-methoxy-4-prop-2-enoxy-N-(2-pyrrolidin-3-ylethyl)benzamide
CID 119537216
3-(difluoromethoxy)-4-methoxy-N-(2-pyrrolidin-3-ylethyl)benzamide
CID 119534962
3-chloro-4-methoxy-N-(pyrrolidin-3-ylmethyl)benzamide
CID 115271818
3-bromo-N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-4-methoxybenzamide
CID 47037254

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[2-[(3-methyl-2-pyridinyl)amino]ethyl]-3-(pyrrolidin-3-ylmethyl)benzamide;dihydrochloride?
The IUPAC name of 4-methoxy-N-[2-[(3-methyl-2-pyridinyl)amino]ethyl]-3-(pyrrolidin-3-ylmethyl)benzamide;dihydrochloride (CID 171687182) is 4-methoxy-N-[2-[(3-methyl-2-pyridinyl)amino]ethyl]-3-(pyrrolidin-3-ylmethyl)benzamide;dihydrochloride.
What is the SMILES notation for 4-methoxy-N-[2-[(3-methyl-2-pyridinyl)amino]ethyl]-3-(pyrrolidin-3-ylmethyl)benzamide;dihydrochloride?
The canonical SMILES for 4-methoxy-N-[2-[(3-methyl-2-pyridinyl)amino]ethyl]-3-(pyrrolidin-3-ylmethyl)benzamide;dihydrochloride is COc1ccc(C(=O)NCCNc2ncccc2C)cc1CC1CCNC1.Cl.Cl.
What is the InChIKey of 4-methoxy-N-[2-[(3-methyl-2-pyridinyl)amino]ethyl]-3-(pyrrolidin-3-ylmethyl)benzamide;dihydrochloride?
The InChIKey is FLLQQCRSNHZBME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2.2ClH/c1-15-4-3-8-23-20(15)24-10-11-25-21(26)17-5-6-19(27-2)18(13-17)12-16-7-9-22-14-16;;/h3-6,8,13,16,22H,7,9-12,14H2,1-2H3,(H,23,24)(H,25,26);2*1H.
What are the key properties of 4-methoxy-N-[2-[(3-methyl-2-pyridinyl)amino]ethyl]-3-(pyrrolidin-3-ylmethyl)benzamide;dihydrochloride?
4-methoxy-N-[2-[(3-methyl-2-pyridinyl)amino]ethyl]-3-(pyrrolidin-3-ylmethyl)benzamide;dihydrochloride has a molecular weight of 441.40 g/mol, XLogP of 3.24, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[2-[(3-methyl-2-pyridinyl)amino]ethyl]-3-(pyrrolidin-3-ylmethyl)benzamide;dihydrochloride is sourced from PubChem (CID 171687182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).