2,5-dimethyl-N-(3-piperazin-1-ylpropyl)-1-pyridin-2-ylpyrrole-3-carboxamide;dihydrochloride

C19H29Cl2N5O — CID 119393360

IUPAC2,5-dimethyl-N-(3-piperazin-1-ylpropyl)-1-pyridin-2-ylpyrrole-3-carboxamide;dihydrochloride
SMILESCc1cc(C(=O)NCCCN2CCNCC2)c(C)n1-c1ccccn1.Cl.Cl
InChIInChI=1S/C19H27N5O.2ClH/c1-15-14-17(16(2)24(15)18-6-3-4-7-21-18)19(25)22-8-5-11-23-12-9-20-10-13-23;;/h3-4,6-7,14,20H,5,8-13H2,1-2H3,(H,22,25);2*1H
InChIKeySFJWTZMIPKFTJD-UHFFFAOYSA-N
MW414.38 g/mol
LogP2.36
Rot. Bonds6

About 2,5-dimethyl-N-(3-piperazin-1-ylpropyl)-1-pyridin-2-ylpyrrole-3-carboxamide;dihydrochloride

2,5-dimethyl-N-(3-piperazin-1-ylpropyl)-1-pyridin-2-ylpyrrole-3-carboxamide;dihydrochloride (PubChem CID 119393360) has the molecular formula C19H29Cl2N5O and a molecular weight of 414.38 g/mol. Its IUPAC name is 2,5-dimethyl-N-(3-piperazin-1-ylpropyl)-1-pyridin-2-ylpyrrole-3-carboxamide;dihydrochloride.

Molecular Properties

Compound Name2,5-dimethyl-N-(3-piperazin-1-ylpropyl)-1-pyridin-2-ylpyrrole-3-carboxamide;dihydrochloride
PubChem CID119393360
Molecular FormulaC19H29Cl2N5O
Molecular Weight414.38 g/mol
Exact Mass413.17
IUPAC Name2,5-dimethyl-N-(3-piperazin-1-ylpropyl)-1-pyridin-2-ylpyrrole-3-carboxamide;dihydrochloride
SMILESCc1cc(C(=O)NCCCN2CCNCC2)c(C)n1-c1ccccn1.Cl.Cl
InChIInChI=1S/C19H27N5O.2ClH/c1-15-14-17(16(2)24(15)18-6-3-4-7-21-18)19(25)22-8-5-11-23-12-9-20-10-13-23;;/h3-4,6-7,14,20H,5,8-13H2,1-2H3,(H,22,25);2*1H
InChIKeySFJWTZMIPKFTJD-UHFFFAOYSA-N
XLogP2.36
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.38
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-(4-benzylpiperazin-1-yl)propyl]-2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxamide
CID 55634446
1-(4-fluorophenyl)-2,5-dimethyl-N-(3-piperazin-1-ylpropyl)pyrrole-3-carboxamide;hydrochloride
CID 119393216
2,5-dimethyl-1-pyridin-2-yl-N-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]pyrrole-3-carboxamide
CID 55633991
N-[3-[ethyl(methylsulfonyl)amino]propyl]-2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxamide
CID 55955991
2,5-dimethyl-1-(1-phenylethyl)-N-(3-piperazin-1-ylpropyl)pyrrole-3-carboxamide;hydrochloride
CID 119392391
2,5-dimethyl-N-[2-(methylamino)propyl]-1-pyridin-2-ylpyrrole-3-carboxamide;dihydrochloride
CID 120831614
2,5-dimethyl-N-(piperidin-3-ylmethyl)-1-pyridin-2-ylpyrrole-3-carboxamide
CID 119463102
N-[(2R)-2-(ethylamino)propyl]-2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxamide;dihydrochloride
CID 120654138
2,5-dimethyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1-pyridin-2-ylpyrrole-3-carboxamide
CID 55634814
2,5-dimethyl-1-(3-methylphenyl)-N-(2-piperazin-1-ylethyl)pyrrole-3-carboxamide
CID 119447744
N-(3-piperazin-1-ylpropyl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide;dihydrochloride
CID 119393580
2-methoxy-N-(3-piperazin-1-ylpropyl)pyridine-3-carboxamide
CID 62874313

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-N-(3-piperazin-1-ylpropyl)-1-pyridin-2-ylpyrrole-3-carboxamide;dihydrochloride?
The IUPAC name of 2,5-dimethyl-N-(3-piperazin-1-ylpropyl)-1-pyridin-2-ylpyrrole-3-carboxamide;dihydrochloride (CID 119393360) is 2,5-dimethyl-N-(3-piperazin-1-ylpropyl)-1-pyridin-2-ylpyrrole-3-carboxamide;dihydrochloride.
What is the SMILES notation for 2,5-dimethyl-N-(3-piperazin-1-ylpropyl)-1-pyridin-2-ylpyrrole-3-carboxamide;dihydrochloride?
The canonical SMILES for 2,5-dimethyl-N-(3-piperazin-1-ylpropyl)-1-pyridin-2-ylpyrrole-3-carboxamide;dihydrochloride is Cc1cc(C(=O)NCCCN2CCNCC2)c(C)n1-c1ccccn1.Cl.Cl.
What is the InChIKey of 2,5-dimethyl-N-(3-piperazin-1-ylpropyl)-1-pyridin-2-ylpyrrole-3-carboxamide;dihydrochloride?
The InChIKey is SFJWTZMIPKFTJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O.2ClH/c1-15-14-17(16(2)24(15)18-6-3-4-7-21-18)19(25)22-8-5-11-23-12-9-20-10-13-23;;/h3-4,6-7,14,20H,5,8-13H2,1-2H3,(H,22,25);2*1H.
What are the key properties of 2,5-dimethyl-N-(3-piperazin-1-ylpropyl)-1-pyridin-2-ylpyrrole-3-carboxamide;dihydrochloride?
2,5-dimethyl-N-(3-piperazin-1-ylpropyl)-1-pyridin-2-ylpyrrole-3-carboxamide;dihydrochloride has a molecular weight of 414.38 g/mol, XLogP of 2.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-N-(3-piperazin-1-ylpropyl)-1-pyridin-2-ylpyrrole-3-carboxamide;dihydrochloride is sourced from PubChem (CID 119393360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).