N-(diaminomethylidene)-2,5-dimethyl-4-[1-(6-oxo-1H-pyridine-3-carbonyl)piperidin-4-yl]benzamide

C21H25N5O3 — CID 58269553

IUPACN-(diaminomethylidene)-2,5-dimethyl-4-[1-(6-oxo-1H-pyridine-3-carbonyl)piperidin-4-yl]benzamide
SMILESCc1cc(C2CCN(C(=O)c3ccc(=O)[nH]c3)CC2)c(C)cc1C(=O)N=C(N)N
InChIInChI=1S/C21H25N5O3/c1-12-10-17(19(28)25-21(22)23)13(2)9-16(12)14-5-7-26(8-6-14)20(29)15-3-4-18(27)24-11-15/h3-4,9-11,14H,5-8H2,1-2H3,(H,24,27)(H4,22,23,25,28)
InChIKeyVALGXOICSLBRSV-UHFFFAOYSA-N
MW395.46 g/mol
LogP1.43
Rot. Bonds3

About N-(diaminomethylidene)-2,5-dimethyl-4-[1-(6-oxo-1H-pyridine-3-carbonyl)piperidin-4-yl]benzamide

N-(diaminomethylidene)-2,5-dimethyl-4-[1-(6-oxo-1H-pyridine-3-carbonyl)piperidin-4-yl]benzamide (PubChem CID 58269553) has the molecular formula C21H25N5O3 and a molecular weight of 395.46 g/mol. Its IUPAC name is N-(diaminomethylidene)-2,5-dimethyl-4-[1-(6-oxo-1H-pyridine-3-carbonyl)piperidin-4-yl]benzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-2,5-dimethyl-4-[1-(6-oxo-1H-pyridine-3-carbonyl)piperidin-4-yl]benzamide
PubChem CID58269553
Molecular FormulaC21H25N5O3
Molecular Weight395.46 g/mol
Exact Mass395.20
IUPAC NameN-(diaminomethylidene)-2,5-dimethyl-4-[1-(6-oxo-1H-pyridine-3-carbonyl)piperidin-4-yl]benzamide
SMILESCc1cc(C2CCN(C(=O)c3ccc(=O)[nH]c3)CC2)c(C)cc1C(=O)N=C(N)N
InChIInChI=1S/C21H25N5O3/c1-12-10-17(19(28)25-21(22)23)13(2)9-16(12)14-5-7-26(8-6-14)20(29)15-3-4-18(27)24-11-15/h3-4,9-11,14H,5-8H2,1-2H3,(H,24,27)(H4,22,23,25,28)
InChIKeyVALGXOICSLBRSV-UHFFFAOYSA-N
XLogP1.43
TPSA134.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-(diaminomethylidene)-4-[1-(1H-imidazole-2-carbonyl)piperidin-4-yl]-2,5-dimethylbenzamide
CID 58269549
4-[1-(2-amino-2-methylpropanoyl)piperidin-4-yl]-N-(diaminomethylidene)-2,5-dimethylbenzamide
CID 58269745
N-(diaminomethylidene)-4-[1-(4-fluorobenzoyl)piperidin-4-yl]-2-methyl-5-methylsulfonylbenzamide
CID 44609646
N-(diaminomethylidene)-2-methyl-4-[1-[4-(methylamino)benzoyl]piperidin-4-yl]-5-methylsulfonylbenzamide
CID 91506979
5-[4-(3-methyl-1,2-oxazol-5-yl)piperidine-1-carbonyl]-1H-pyridin-2-one
CID 166328342
N-(diaminomethylidene)-4-[1-(1H-imidazole-2-carbonyl)piperidin-4-yl]-2-methyl-5-(trifluoromethyl)benzamide
CID 58269632
5-[4-(3,4-difluorophenyl)piperidine-1-carbonyl]-1H-pyridin-2-one
CID 122136984
N-[1-(6-oxo-1H-pyridine-3-carbonyl)piperidin-4-yl]acetamide
CID 49348738
5-(4-cyclopropylpiperazine-1-carbonyl)-1H-pyridin-2-one
CID 47268320
5-[4-(2,5-difluoro-4-methylbenzoyl)piperazine-1-carbonyl]-1H-pyridin-2-one
CID 136514431
(3R)-1-(6-oxo-1H-pyridine-3-carbonyl)piperidine-3-carboxamide
CID 28826297
5-[3-(1-aminoethyl)pyrrolidine-1-carbonyl]-1H-pyridin-2-one
CID 112630666

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-2,5-dimethyl-4-[1-(6-oxo-1H-pyridine-3-carbonyl)piperidin-4-yl]benzamide?
The IUPAC name of N-(diaminomethylidene)-2,5-dimethyl-4-[1-(6-oxo-1H-pyridine-3-carbonyl)piperidin-4-yl]benzamide (CID 58269553) is N-(diaminomethylidene)-2,5-dimethyl-4-[1-(6-oxo-1H-pyridine-3-carbonyl)piperidin-4-yl]benzamide.
What is the SMILES notation for N-(diaminomethylidene)-2,5-dimethyl-4-[1-(6-oxo-1H-pyridine-3-carbonyl)piperidin-4-yl]benzamide?
The canonical SMILES for N-(diaminomethylidene)-2,5-dimethyl-4-[1-(6-oxo-1H-pyridine-3-carbonyl)piperidin-4-yl]benzamide is Cc1cc(C2CCN(C(=O)c3ccc(=O)[nH]c3)CC2)c(C)cc1C(=O)N=C(N)N.
What is the InChIKey of N-(diaminomethylidene)-2,5-dimethyl-4-[1-(6-oxo-1H-pyridine-3-carbonyl)piperidin-4-yl]benzamide?
The InChIKey is VALGXOICSLBRSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3/c1-12-10-17(19(28)25-21(22)23)13(2)9-16(12)14-5-7-26(8-6-14)20(29)15-3-4-18(27)24-11-15/h3-4,9-11,14H,5-8H2,1-2H3,(H,24,27)(H4,22,23,25,28).
What are the key properties of N-(diaminomethylidene)-2,5-dimethyl-4-[1-(6-oxo-1H-pyridine-3-carbonyl)piperidin-4-yl]benzamide?
N-(diaminomethylidene)-2,5-dimethyl-4-[1-(6-oxo-1H-pyridine-3-carbonyl)piperidin-4-yl]benzamide has a molecular weight of 395.46 g/mol, XLogP of 1.43, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-2,5-dimethyl-4-[1-(6-oxo-1H-pyridine-3-carbonyl)piperidin-4-yl]benzamide is sourced from PubChem (CID 58269553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).