N-[3-(4-benzylpiperazin-1-yl)propyl]-2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxamide

C26H33N5O — CID 55634446

IUPACN-[3-(4-benzylpiperazin-1-yl)propyl]-2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxamide
SMILESCc1cc(C(=O)NCCCN2CCN(Cc3ccccc3)CC2)c(C)n1-c1ccccn1
InChIInChI=1S/C26H33N5O/c1-21-19-24(22(2)31(21)25-11-6-7-12-27-25)26(32)28-13-8-14-29-15-17-30(18-16-29)20-23-9-4-3-5-10-23/h3-7,9-12,19H,8,13-18,20H2,1-2H3,(H,28,32)
InChIKeyKXZGFOCXWYAUOB-UHFFFAOYSA-N
MW431.58 g/mol
LogP3.43
Rot. Bonds8

About N-[3-(4-benzylpiperazin-1-yl)propyl]-2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxamide

N-[3-(4-benzylpiperazin-1-yl)propyl]-2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxamide (PubChem CID 55634446) has the molecular formula C26H33N5O and a molecular weight of 431.58 g/mol. Its IUPAC name is N-[3-(4-benzylpiperazin-1-yl)propyl]-2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[3-(4-benzylpiperazin-1-yl)propyl]-2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxamide
PubChem CID55634446
Molecular FormulaC26H33N5O
Molecular Weight431.58 g/mol
Exact Mass431.27
IUPAC NameN-[3-(4-benzylpiperazin-1-yl)propyl]-2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxamide
SMILESCc1cc(C(=O)NCCCN2CCN(Cc3ccccc3)CC2)c(C)n1-c1ccccn1
InChIInChI=1S/C26H33N5O/c1-21-19-24(22(2)31(21)25-11-6-7-12-27-25)26(32)28-13-8-14-29-15-17-30(18-16-29)20-23-9-4-3-5-10-23/h3-7,9-12,19H,8,13-18,20H2,1-2H3,(H,28,32)
InChIKeyKXZGFOCXWYAUOB-UHFFFAOYSA-N
XLogP3.43
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 53.43
H-Bond Donors ≤ 51
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

2,5-dimethyl-N-(3-piperazin-1-ylpropyl)-1-pyridin-2-ylpyrrole-3-carboxamide;dihydrochloride
CID 119393360
2,5-dimethyl-1-pyridin-2-yl-N-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]pyrrole-3-carboxamide
CID 55633991
N-[4-(4-benzylpiperazin-1-yl)butyl]pyridine-2-carboxamide
CID 55932888
N-[3-[ethyl(methylsulfonyl)amino]propyl]-2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxamide
CID 55955991
N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxamide
CID 55949930
2,5-dimethyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1-pyridin-2-ylpyrrole-3-carboxamide
CID 55634814
N-[3-(4-benzylpiperazin-1-yl)propyl]-3-methyl-1,2-oxazole-5-carboxamide
CID 46447531
(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 78863039
2,5-dimethyl-N-[2-(methylamino)propyl]-1-pyridin-2-ylpyrrole-3-carboxamide;dihydrochloride
CID 120831614
N-[3-(4-benzylpiperazin-1-yl)propyl]-2-(2-methoxyethoxy)benzamide
CID 55997633
N-(3-amino-2-methylpropyl)-2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxamide
CID 119996973
N-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxamide
CID 47030090

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-benzylpiperazin-1-yl)propyl]-2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxamide?
The IUPAC name of N-[3-(4-benzylpiperazin-1-yl)propyl]-2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxamide (CID 55634446) is N-[3-(4-benzylpiperazin-1-yl)propyl]-2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxamide.
What is the SMILES notation for N-[3-(4-benzylpiperazin-1-yl)propyl]-2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxamide?
The canonical SMILES for N-[3-(4-benzylpiperazin-1-yl)propyl]-2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxamide is Cc1cc(C(=O)NCCCN2CCN(Cc3ccccc3)CC2)c(C)n1-c1ccccn1.
What is the InChIKey of N-[3-(4-benzylpiperazin-1-yl)propyl]-2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxamide?
The InChIKey is KXZGFOCXWYAUOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O/c1-21-19-24(22(2)31(21)25-11-6-7-12-27-25)26(32)28-13-8-14-29-15-17-30(18-16-29)20-23-9-4-3-5-10-23/h3-7,9-12,19H,8,13-18,20H2,1-2H3,(H,28,32).
What are the key properties of N-[3-(4-benzylpiperazin-1-yl)propyl]-2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxamide?
N-[3-(4-benzylpiperazin-1-yl)propyl]-2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxamide has a molecular weight of 431.58 g/mol, XLogP of 3.43, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-benzylpiperazin-1-yl)propyl]-2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxamide is sourced from PubChem (CID 55634446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).