N-(2-aminophenyl)-5-[[butan-2-ylcarbamoyl-[2-(dimethylamino)ethyl]amino]methyl]pyridine-2-carboxamide

C22H32N6O2 — CID 59225014

IUPACN-(2-aminophenyl)-5-[[butan-2-ylcarbamoyl-[2-(dimethylamino)ethyl]amino]methyl]pyridine-2-carboxamide
SMILESCCC(C)NC(=O)N(CCN(C)C)Cc1ccc(C(=O)Nc2ccccc2N)nc1
InChIInChI=1S/C22H32N6O2/c1-5-16(2)25-22(30)28(13-12-27(3)4)15-17-10-11-20(24-14-17)21(29)26-19-9-7-6-8-18(19)23/h6-11,14,16H,5,12-13,15,23H2,1-4H3,(H,25,30)(H,26,29)
InChIKeyLRPYBCXEEIWGRA-UHFFFAOYSA-N
MW412.54 g/mol
LogP2.79
Rot. Bonds9

About N-(2-aminophenyl)-5-[[butan-2-ylcarbamoyl-[2-(dimethylamino)ethyl]amino]methyl]pyridine-2-carboxamide

N-(2-aminophenyl)-5-[[butan-2-ylcarbamoyl-[2-(dimethylamino)ethyl]amino]methyl]pyridine-2-carboxamide (PubChem CID 59225014) has the molecular formula C22H32N6O2 and a molecular weight of 412.54 g/mol. Its IUPAC name is N-(2-aminophenyl)-5-[[butan-2-ylcarbamoyl-[2-(dimethylamino)ethyl]amino]methyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-5-[[butan-2-ylcarbamoyl-[2-(dimethylamino)ethyl]amino]methyl]pyridine-2-carboxamide
PubChem CID59225014
Molecular FormulaC22H32N6O2
Molecular Weight412.54 g/mol
Exact Mass412.26
IUPAC NameN-(2-aminophenyl)-5-[[butan-2-ylcarbamoyl-[2-(dimethylamino)ethyl]amino]methyl]pyridine-2-carboxamide
SMILESCCC(C)NC(=O)N(CCN(C)C)Cc1ccc(C(=O)Nc2ccccc2N)nc1
InChIInChI=1S/C22H32N6O2/c1-5-16(2)25-22(30)28(13-12-27(3)4)15-17-10-11-20(24-14-17)21(29)26-19-9-7-6-8-18(19)23/h6-11,14,16H,5,12-13,15,23H2,1-4H3,(H,25,30)(H,26,29)
InChIKeyLRPYBCXEEIWGRA-UHFFFAOYSA-N
XLogP2.79
TPSA103.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-5-[[butan-2-ylcarbamoyl-[2-(dimethylamino)ethyl]amino]methyl]pyridine-2-carboxamide?
The IUPAC name of N-(2-aminophenyl)-5-[[butan-2-ylcarbamoyl-[2-(dimethylamino)ethyl]amino]methyl]pyridine-2-carboxamide (CID 59225014) is N-(2-aminophenyl)-5-[[butan-2-ylcarbamoyl-[2-(dimethylamino)ethyl]amino]methyl]pyridine-2-carboxamide.
What is the SMILES notation for N-(2-aminophenyl)-5-[[butan-2-ylcarbamoyl-[2-(dimethylamino)ethyl]amino]methyl]pyridine-2-carboxamide?
The canonical SMILES for N-(2-aminophenyl)-5-[[butan-2-ylcarbamoyl-[2-(dimethylamino)ethyl]amino]methyl]pyridine-2-carboxamide is CCC(C)NC(=O)N(CCN(C)C)Cc1ccc(C(=O)Nc2ccccc2N)nc1.
What is the InChIKey of N-(2-aminophenyl)-5-[[butan-2-ylcarbamoyl-[2-(dimethylamino)ethyl]amino]methyl]pyridine-2-carboxamide?
The InChIKey is LRPYBCXEEIWGRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O2/c1-5-16(2)25-22(30)28(13-12-27(3)4)15-17-10-11-20(24-14-17)21(29)26-19-9-7-6-8-18(19)23/h6-11,14,16H,5,12-13,15,23H2,1-4H3,(H,25,30)(H,26,29).
What are the key properties of N-(2-aminophenyl)-5-[[butan-2-ylcarbamoyl-[2-(dimethylamino)ethyl]amino]methyl]pyridine-2-carboxamide?
N-(2-aminophenyl)-5-[[butan-2-ylcarbamoyl-[2-(dimethylamino)ethyl]amino]methyl]pyridine-2-carboxamide has a molecular weight of 412.54 g/mol, XLogP of 2.79, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-5-[[butan-2-ylcarbamoyl-[2-(dimethylamino)ethyl]amino]methyl]pyridine-2-carboxamide is sourced from PubChem (CID 59225014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).