N-[4-(3-aminoazepan-1-yl)-3-[(2-cyanophenyl)methyl-methylamino]-2-pyridinyl]-N-methylformamide

C22H28N6O — CID 135161372

IUPACN-[4-(3-aminoazepan-1-yl)-3-[(2-cyanophenyl)methyl-methylamino]-2-pyridinyl]-N-methylformamide
SMILESCN(C=O)c1nccc(N2CCCCC(N)C2)c1N(C)Cc1ccccc1C#N
InChIInChI=1S/C22H28N6O/c1-26(14-18-8-4-3-7-17(18)13-23)21-20(10-11-25-22(21)27(2)16-29)28-12-6-5-9-19(24)15-28/h3-4,7-8,10-11,16,19H,5-6,9,12,14-15,24H2,1-2H3
InChIKeyJHEBCNNTENGIEV-UHFFFAOYSA-N
MW392.51 g/mol
LogP2.50
Rot. Bonds6

About N-[4-(3-aminoazepan-1-yl)-3-[(2-cyanophenyl)methyl-methylamino]-2-pyridinyl]-N-methylformamide

N-[4-(3-aminoazepan-1-yl)-3-[(2-cyanophenyl)methyl-methylamino]-2-pyridinyl]-N-methylformamide (PubChem CID 135161372) has the molecular formula C22H28N6O and a molecular weight of 392.51 g/mol. Its IUPAC name is N-[4-(3-aminoazepan-1-yl)-3-[(2-cyanophenyl)methyl-methylamino]-2-pyridinyl]-N-methylformamide.

Molecular Properties

Compound NameN-[4-(3-aminoazepan-1-yl)-3-[(2-cyanophenyl)methyl-methylamino]-2-pyridinyl]-N-methylformamide
PubChem CID135161372
Molecular FormulaC22H28N6O
Molecular Weight392.51 g/mol
Exact Mass392.23
IUPAC NameN-[4-(3-aminoazepan-1-yl)-3-[(2-cyanophenyl)methyl-methylamino]-2-pyridinyl]-N-methylformamide
SMILESCN(C=O)c1nccc(N2CCCCC(N)C2)c1N(C)Cc1ccccc1C#N
InChIInChI=1S/C22H28N6O/c1-26(14-18-8-4-3-7-17(18)13-23)21-20(10-11-25-22(21)27(2)16-29)28-12-6-5-9-19(24)15-28/h3-4,7-8,10-11,16,19H,5-6,9,12,14-15,24H2,1-2H3
InChIKeyJHEBCNNTENGIEV-UHFFFAOYSA-N
XLogP2.50
TPSA89.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.51
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-aminoazepan-1-yl)-3-[(2-cyanophenyl)methyl-methylamino]-2-pyridinyl]-N-methylformamide?
The IUPAC name of N-[4-(3-aminoazepan-1-yl)-3-[(2-cyanophenyl)methyl-methylamino]-2-pyridinyl]-N-methylformamide (CID 135161372) is N-[4-(3-aminoazepan-1-yl)-3-[(2-cyanophenyl)methyl-methylamino]-2-pyridinyl]-N-methylformamide.
What is the SMILES notation for N-[4-(3-aminoazepan-1-yl)-3-[(2-cyanophenyl)methyl-methylamino]-2-pyridinyl]-N-methylformamide?
The canonical SMILES for N-[4-(3-aminoazepan-1-yl)-3-[(2-cyanophenyl)methyl-methylamino]-2-pyridinyl]-N-methylformamide is CN(C=O)c1nccc(N2CCCCC(N)C2)c1N(C)Cc1ccccc1C#N.
What is the InChIKey of N-[4-(3-aminoazepan-1-yl)-3-[(2-cyanophenyl)methyl-methylamino]-2-pyridinyl]-N-methylformamide?
The InChIKey is JHEBCNNTENGIEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O/c1-26(14-18-8-4-3-7-17(18)13-23)21-20(10-11-25-22(21)27(2)16-29)28-12-6-5-9-19(24)15-28/h3-4,7-8,10-11,16,19H,5-6,9,12,14-15,24H2,1-2H3.
What are the key properties of N-[4-(3-aminoazepan-1-yl)-3-[(2-cyanophenyl)methyl-methylamino]-2-pyridinyl]-N-methylformamide?
N-[4-(3-aminoazepan-1-yl)-3-[(2-cyanophenyl)methyl-methylamino]-2-pyridinyl]-N-methylformamide has a molecular weight of 392.51 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-aminoazepan-1-yl)-3-[(2-cyanophenyl)methyl-methylamino]-2-pyridinyl]-N-methylformamide is sourced from PubChem (CID 135161372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).