azepan-1-yl-[4-(4-pyrrolidin-1-ylanilino)-2-pyridinyl]methanone

C22H28N4O — CID 109218598

IUPACazepan-1-yl-[4-(4-pyrrolidin-1-ylanilino)-2-pyridinyl]methanone
SMILESO=C(c1cc(Nc2ccc(N3CCCC3)cc2)ccn1)N1CCCCCC1
InChIInChI=1S/C22H28N4O/c27-22(26-15-3-1-2-4-16-26)21-17-19(11-12-23-21)24-18-7-9-20(10-8-18)25-13-5-6-14-25/h7-12,17H,1-6,13-16H2,(H,23,24)
InChIKeySETVRQCXQCBTPA-UHFFFAOYSA-N
MW364.49 g/mol
LogP4.44
Rot. Bonds4

About azepan-1-yl-[4-(4-pyrrolidin-1-ylanilino)-2-pyridinyl]methanone

azepan-1-yl-[4-(4-pyrrolidin-1-ylanilino)-2-pyridinyl]methanone (PubChem CID 109218598) has the molecular formula C22H28N4O and a molecular weight of 364.49 g/mol. Its IUPAC name is azepan-1-yl-[4-(4-pyrrolidin-1-ylanilino)-2-pyridinyl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[4-(4-pyrrolidin-1-ylanilino)-2-pyridinyl]methanone
PubChem CID109218598
Molecular FormulaC22H28N4O
Molecular Weight364.49 g/mol
Exact Mass364.23
IUPAC Nameazepan-1-yl-[4-(4-pyrrolidin-1-ylanilino)-2-pyridinyl]methanone
SMILESO=C(c1cc(Nc2ccc(N3CCCC3)cc2)ccn1)N1CCCCCC1
InChIInChI=1S/C22H28N4O/c27-22(26-15-3-1-2-4-16-26)21-17-19(11-12-23-21)24-18-7-9-20(10-8-18)25-13-5-6-14-25/h7-12,17H,1-6,13-16H2,(H,23,24)
InChIKeySETVRQCXQCBTPA-UHFFFAOYSA-N
XLogP4.44
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

(4-methylpiperazin-1-yl)-[4-(4-piperidin-1-ylanilino)-2-pyridinyl]methanone
CID 109208189
[4-[4-(4-methylpiperidin-1-yl)anilino]-2-pyridinyl]-piperidin-1-ylmethanone
CID 109204507
azepan-1-yl-[4-[4-(4-methylpiperidin-1-yl)anilino]-2-pyridinyl]methanone
CID 109218600
4-(4-pyrrolidin-1-ylanilino)pyridine-2-carboxylic acid
CID 63180412
methyl 4-[[2-(azepane-1-carbonyl)-4-pyridinyl]amino]benzoate
CID 109218594
azepan-1-yl-[4-(4-ethylanilino)-2-pyridinyl]methanone
CID 109218552
(4-piperidin-1-yl-2-pyridinyl)-pyrrolidin-1-ylmethanone
CID 109203615
piperidin-1-yl-(4-pyrrolidin-1-yl-2-pyridinyl)methanone
CID 109203804
azepan-1-yl-[5-(4-piperidin-1-ylanilino)-2-pyridinyl]methanone
CID 109196821
azepan-1-yl-[2-(4-pyrrolidin-1-ylanilino)pyrimidin-4-yl]methanone
CID 109313350
(3-methylpiperidin-1-yl)-[4-[4-(4-methylpiperidin-1-yl)anilino]-2-pyridinyl]methanone
CID 109218161
pyrrolidin-1-yl-(4-pyrrolidin-1-yl-2-pyridinyl)methanone
CID 10776780

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[4-(4-pyrrolidin-1-ylanilino)-2-pyridinyl]methanone?
The IUPAC name of azepan-1-yl-[4-(4-pyrrolidin-1-ylanilino)-2-pyridinyl]methanone (CID 109218598) is azepan-1-yl-[4-(4-pyrrolidin-1-ylanilino)-2-pyridinyl]methanone.
What is the SMILES notation for azepan-1-yl-[4-(4-pyrrolidin-1-ylanilino)-2-pyridinyl]methanone?
The canonical SMILES for azepan-1-yl-[4-(4-pyrrolidin-1-ylanilino)-2-pyridinyl]methanone is O=C(c1cc(Nc2ccc(N3CCCC3)cc2)ccn1)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-[4-(4-pyrrolidin-1-ylanilino)-2-pyridinyl]methanone?
The InChIKey is SETVRQCXQCBTPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O/c27-22(26-15-3-1-2-4-16-26)21-17-19(11-12-23-21)24-18-7-9-20(10-8-18)25-13-5-6-14-25/h7-12,17H,1-6,13-16H2,(H,23,24).
What are the key properties of azepan-1-yl-[4-(4-pyrrolidin-1-ylanilino)-2-pyridinyl]methanone?
azepan-1-yl-[4-(4-pyrrolidin-1-ylanilino)-2-pyridinyl]methanone has a molecular weight of 364.49 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[4-(4-pyrrolidin-1-ylanilino)-2-pyridinyl]methanone is sourced from PubChem (CID 109218598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).