N-benzyl-2-[[2-(4-morpholin-4-ylanilino)-4-pyridinyl]amino]benzamide

C29H29N5O2 — CID 90667124

IUPACN-benzyl-2-[[2-(4-morpholin-4-ylanilino)-4-pyridinyl]amino]benzamide
SMILESO=C(NCc1ccccc1)c1ccccc1Nc1ccnc(Nc2ccc(N3CCOCC3)cc2)c1
InChIInChI=1S/C29H29N5O2/c35-29(31-21-22-6-2-1-3-7-22)26-8-4-5-9-27(26)32-24-14-15-30-28(20-24)33-23-10-12-25(13-11-23)34-16-18-36-19-17-34/h1-15,20H,16-19,21H2,(H,31,35)(H2,30,32,33)
InChIKeyFQTXSDVFEIZKQQ-UHFFFAOYSA-N
MW479.58 g/mol
LogP5.34
Rot. Bonds8

About N-benzyl-2-[[2-(4-morpholin-4-ylanilino)-4-pyridinyl]amino]benzamide

N-benzyl-2-[[2-(4-morpholin-4-ylanilino)-4-pyridinyl]amino]benzamide (PubChem CID 90667124) has the molecular formula C29H29N5O2 and a molecular weight of 479.58 g/mol. Its IUPAC name is N-benzyl-2-[[2-(4-morpholin-4-ylanilino)-4-pyridinyl]amino]benzamide.

Molecular Properties

Compound NameN-benzyl-2-[[2-(4-morpholin-4-ylanilino)-4-pyridinyl]amino]benzamide
PubChem CID90667124
Molecular FormulaC29H29N5O2
Molecular Weight479.58 g/mol
Exact Mass479.23
IUPAC NameN-benzyl-2-[[2-(4-morpholin-4-ylanilino)-4-pyridinyl]amino]benzamide
SMILESO=C(NCc1ccccc1)c1ccccc1Nc1ccnc(Nc2ccc(N3CCOCC3)cc2)c1
InChIInChI=1S/C29H29N5O2/c35-29(31-21-22-6-2-1-3-7-22)26-8-4-5-9-27(26)32-24-14-15-30-28(20-24)33-23-10-12-25(13-11-23)34-16-18-36-19-17-34/h1-15,20H,16-19,21H2,(H,31,35)(H2,30,32,33)
InChIKeyFQTXSDVFEIZKQQ-UHFFFAOYSA-N
XLogP5.34
TPSA78.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.58
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[2-(4-morpholin-4-ylanilino)-4-pyridinyl]amino]benzamide?
The IUPAC name of N-benzyl-2-[[2-(4-morpholin-4-ylanilino)-4-pyridinyl]amino]benzamide (CID 90667124) is N-benzyl-2-[[2-(4-morpholin-4-ylanilino)-4-pyridinyl]amino]benzamide.
What is the SMILES notation for N-benzyl-2-[[2-(4-morpholin-4-ylanilino)-4-pyridinyl]amino]benzamide?
The canonical SMILES for N-benzyl-2-[[2-(4-morpholin-4-ylanilino)-4-pyridinyl]amino]benzamide is O=C(NCc1ccccc1)c1ccccc1Nc1ccnc(Nc2ccc(N3CCOCC3)cc2)c1.
What is the InChIKey of N-benzyl-2-[[2-(4-morpholin-4-ylanilino)-4-pyridinyl]amino]benzamide?
The InChIKey is FQTXSDVFEIZKQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O2/c35-29(31-21-22-6-2-1-3-7-22)26-8-4-5-9-27(26)32-24-14-15-30-28(20-24)33-23-10-12-25(13-11-23)34-16-18-36-19-17-34/h1-15,20H,16-19,21H2,(H,31,35)(H2,30,32,33).
What are the key properties of N-benzyl-2-[[2-(4-morpholin-4-ylanilino)-4-pyridinyl]amino]benzamide?
N-benzyl-2-[[2-(4-morpholin-4-ylanilino)-4-pyridinyl]amino]benzamide has a molecular weight of 479.58 g/mol, XLogP of 5.34, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[2-(4-morpholin-4-ylanilino)-4-pyridinyl]amino]benzamide is sourced from PubChem (CID 90667124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).