N-(2,4-dimethylphenyl)formamide;(4-methylpiperazin-1-yl)-[4-[methyl(pyridin-4-yl)amino]phenyl]methanone

C27H33N5O2 — CID 143496568

IUPACN-(2,4-dimethylphenyl)formamide;(4-methylpiperazin-1-yl)-[4-[methyl(pyridin-4-yl)amino]phenyl]methanone
SMILESCN1CCN(C(=O)c2ccc(N(C)c3ccncc3)cc2)CC1.Cc1ccc(NC=O)c(C)c1
InChIInChI=1S/C18H22N4O.C9H11NO/c1-20-11-13-22(14-12-20)18(23)15-3-5-16(6-4-15)21(2)17-7-9-19-10-8-17;1-7-3-4-9(10-6-11)8(2)5-7/h3-10H,11-14H2,1-2H3;3-6H,1-2H3,(H,10,11)
InChIKeyBQMTVLJMOWFZSE-UHFFFAOYSA-N
MW459.59 g/mol
LogP4.11
Rot. Bonds5

About N-(2,4-dimethylphenyl)formamide;(4-methylpiperazin-1-yl)-[4-[methyl(pyridin-4-yl)amino]phenyl]methanone

N-(2,4-dimethylphenyl)formamide;(4-methylpiperazin-1-yl)-[4-[methyl(pyridin-4-yl)amino]phenyl]methanone (PubChem CID 143496568) has the molecular formula C27H33N5O2 and a molecular weight of 459.59 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)formamide;(4-methylpiperazin-1-yl)-[4-[methyl(pyridin-4-yl)amino]phenyl]methanone.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)formamide;(4-methylpiperazin-1-yl)-[4-[methyl(pyridin-4-yl)amino]phenyl]methanone
PubChem CID143496568
Molecular FormulaC27H33N5O2
Molecular Weight459.59 g/mol
Exact Mass459.26
IUPAC NameN-(2,4-dimethylphenyl)formamide;(4-methylpiperazin-1-yl)-[4-[methyl(pyridin-4-yl)amino]phenyl]methanone
SMILESCN1CCN(C(=O)c2ccc(N(C)c3ccncc3)cc2)CC1.Cc1ccc(NC=O)c(C)c1
InChIInChI=1S/C18H22N4O.C9H11NO/c1-20-11-13-22(14-12-20)18(23)15-3-5-16(6-4-15)21(2)17-7-9-19-10-8-17;1-7-3-4-9(10-6-11)8(2)5-7/h3-10H,11-14H2,1-2H3;3-6H,1-2H3,(H,10,11)
InChIKeyBQMTVLJMOWFZSE-UHFFFAOYSA-N
XLogP4.11
TPSA68.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chloro-4-methylphenyl)-4-[4-[methyl(pyridin-4-yl)amino]benzoyl]piperazine-1-carboxamide
CID 143496573
N-[3-fluoro-5-(trifluoromethyl)phenyl]formamide;(4-methylpiperazin-1-yl)-[4-[methyl(pyridin-4-yl)amino]phenyl]methanone
CID 143496574
N-(2-fluoro-5-methylphenyl)-4-[4-[methyl(pyridin-4-yl)amino]benzoyl]piperazine-1-carboxamide
CID 58899757
N-[4-(4-methylpiperazine-1-carbonyl)phenyl]formamide
CID 58761975
(4-methylpiperazin-1-yl)-pyridin-4-ylmethanone;hydrochloride
CID 110755354
[5-(2,4-dimethylanilino)-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone
CID 109230137
N-(4-acetylphenyl)-4-[4-[methyl(pyridin-4-yl)amino]benzoyl]piperazine-1-carboxamide
CID 58899814
[3-methyl-4-(methylamino)phenyl]-(4-methylpiperazin-1-yl)methanone
CID 55163246
4-[4-[methyl(pyridin-4-yl)amino]benzoyl]-N-(2-methylsulfanylphenyl)piperazine-1-carboxamide
CID 58899705
(2,4-dimethylphenyl)-(4-methylpiperazin-1-yl)methanone
CID 925313
(4-methylphenyl)-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110798290
1-(2,4-dimethylphenyl)-2-[4-(pyridine-4-carbonyl)piperazin-1-yl]ethanone
CID 110366678

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)formamide;(4-methylpiperazin-1-yl)-[4-[methyl(pyridin-4-yl)amino]phenyl]methanone?
The IUPAC name of N-(2,4-dimethylphenyl)formamide;(4-methylpiperazin-1-yl)-[4-[methyl(pyridin-4-yl)amino]phenyl]methanone (CID 143496568) is N-(2,4-dimethylphenyl)formamide;(4-methylpiperazin-1-yl)-[4-[methyl(pyridin-4-yl)amino]phenyl]methanone.
What is the SMILES notation for N-(2,4-dimethylphenyl)formamide;(4-methylpiperazin-1-yl)-[4-[methyl(pyridin-4-yl)amino]phenyl]methanone?
The canonical SMILES for N-(2,4-dimethylphenyl)formamide;(4-methylpiperazin-1-yl)-[4-[methyl(pyridin-4-yl)amino]phenyl]methanone is CN1CCN(C(=O)c2ccc(N(C)c3ccncc3)cc2)CC1.Cc1ccc(NC=O)c(C)c1.
What is the InChIKey of N-(2,4-dimethylphenyl)formamide;(4-methylpiperazin-1-yl)-[4-[methyl(pyridin-4-yl)amino]phenyl]methanone?
The InChIKey is BQMTVLJMOWFZSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O.C9H11NO/c1-20-11-13-22(14-12-20)18(23)15-3-5-16(6-4-15)21(2)17-7-9-19-10-8-17;1-7-3-4-9(10-6-11)8(2)5-7/h3-10H,11-14H2,1-2H3;3-6H,1-2H3,(H,10,11).
What are the key properties of N-(2,4-dimethylphenyl)formamide;(4-methylpiperazin-1-yl)-[4-[methyl(pyridin-4-yl)amino]phenyl]methanone?
N-(2,4-dimethylphenyl)formamide;(4-methylpiperazin-1-yl)-[4-[methyl(pyridin-4-yl)amino]phenyl]methanone has a molecular weight of 459.59 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)formamide;(4-methylpiperazin-1-yl)-[4-[methyl(pyridin-4-yl)amino]phenyl]methanone is sourced from PubChem (CID 143496568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).