N-[[4-[4-(4-phenylpiperazin-1-yl)butyl]phenyl]methyl]pyridine-3-carboxamide

C27H32N4O — CID 139880359

IUPACN-[[4-[4-(4-phenylpiperazin-1-yl)butyl]phenyl]methyl]pyridine-3-carboxamide
SMILESO=C(NCc1ccc(CCCCN2CCN(c3ccccc3)CC2)cc1)c1cccnc1
InChIInChI=1S/C27H32N4O/c32-27(25-8-6-15-28-22-25)29-21-24-13-11-23(12-14-24)7-4-5-16-30-17-19-31(20-18-30)26-9-2-1-3-10-26/h1-3,6,8-15,22H,4-5,7,16-21H2,(H,29,32)
InChIKeyDAFBROREFOEEQF-UHFFFAOYSA-N
MW428.58 g/mol
LogP4.16
Rot. Bonds9

About N-[[4-[4-(4-phenylpiperazin-1-yl)butyl]phenyl]methyl]pyridine-3-carboxamide

N-[[4-[4-(4-phenylpiperazin-1-yl)butyl]phenyl]methyl]pyridine-3-carboxamide (PubChem CID 139880359) has the molecular formula C27H32N4O and a molecular weight of 428.58 g/mol. Its IUPAC name is N-[[4-[4-(4-phenylpiperazin-1-yl)butyl]phenyl]methyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[4-[4-(4-phenylpiperazin-1-yl)butyl]phenyl]methyl]pyridine-3-carboxamide
PubChem CID139880359
Molecular FormulaC27H32N4O
Molecular Weight428.58 g/mol
Exact Mass428.26
IUPAC NameN-[[4-[4-(4-phenylpiperazin-1-yl)butyl]phenyl]methyl]pyridine-3-carboxamide
SMILESO=C(NCc1ccc(CCCCN2CCN(c3ccccc3)CC2)cc1)c1cccnc1
InChIInChI=1S/C27H32N4O/c32-27(25-8-6-15-28-22-25)29-21-24-13-11-23(12-14-24)7-4-5-16-30-17-19-31(20-18-30)26-9-2-1-3-10-26/h1-3,6,8-15,22H,4-5,7,16-21H2,(H,29,32)
InChIKeyDAFBROREFOEEQF-UHFFFAOYSA-N
XLogP4.16
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-morpholin-4-ylphenyl)methyl]pyridine-3-carboxamide
CID 94249234
N-benzylpyridine-3-carboxamide chloride
CID 21204170
N-[[4-(2-aminoethyl)phenyl]methyl]pyridine-3-carboxamide
CID 62502833
N-[(4-imidazol-1-ylphenyl)methyl]pyridine-3-carboxamide
CID 53159079
N-(3-morpholin-4-ylpropyl)pyridine-3-carboxamide;hydrochloride
CID 2909951
N-[5-(4-ethylpiperazin-1-yl)pentyl]pyridine-3-carboxamide
CID 110442851
N-[(4-carbamoylphenyl)methyl]pyridine-3-carboxamide
CID 108766189
N-[(4-fluorophenyl)methyl]-4-[(4-phenylpiperazin-1-yl)methyl]benzamide
CID 42858918
N-(pyridin-3-ylmethyl)pyridine-3-carboxamide;hydrochloride
CID 110755498
N-[(4-phenylmethoxyphenyl)methyl]pyridine-3-carboxamide
CID 23130542
N-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]pyridine-3-carboxamide
CID 2918860
N-[2-[4-(2-phenylmethoxyphenyl)piperazin-1-yl]ethyl]pyridine-3-carboxamide
CID 139793638

Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-(4-phenylpiperazin-1-yl)butyl]phenyl]methyl]pyridine-3-carboxamide?
The IUPAC name of N-[[4-[4-(4-phenylpiperazin-1-yl)butyl]phenyl]methyl]pyridine-3-carboxamide (CID 139880359) is N-[[4-[4-(4-phenylpiperazin-1-yl)butyl]phenyl]methyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[[4-[4-(4-phenylpiperazin-1-yl)butyl]phenyl]methyl]pyridine-3-carboxamide?
The canonical SMILES for N-[[4-[4-(4-phenylpiperazin-1-yl)butyl]phenyl]methyl]pyridine-3-carboxamide is O=C(NCc1ccc(CCCCN2CCN(c3ccccc3)CC2)cc1)c1cccnc1.
What is the InChIKey of N-[[4-[4-(4-phenylpiperazin-1-yl)butyl]phenyl]methyl]pyridine-3-carboxamide?
The InChIKey is DAFBROREFOEEQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O/c32-27(25-8-6-15-28-22-25)29-21-24-13-11-23(12-14-24)7-4-5-16-30-17-19-31(20-18-30)26-9-2-1-3-10-26/h1-3,6,8-15,22H,4-5,7,16-21H2,(H,29,32).
What are the key properties of N-[[4-[4-(4-phenylpiperazin-1-yl)butyl]phenyl]methyl]pyridine-3-carboxamide?
N-[[4-[4-(4-phenylpiperazin-1-yl)butyl]phenyl]methyl]pyridine-3-carboxamide has a molecular weight of 428.58 g/mol, XLogP of 4.16, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[4-(4-phenylpiperazin-1-yl)butyl]phenyl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 139880359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).