2-[3-[1-[3-[(4-phenylquinazolin-2-yl)amino]propyl]piperidin-4-yl]phenyl]acetamide

C30H33N5O — CID 90928861

IUPAC2-[3-[1-[3-[(4-phenylquinazolin-2-yl)amino]propyl]piperidin-4-yl]phenyl]acetamide
SMILESNC(=O)Cc1cccc(C2CCN(CCCNc3nc(-c4ccccc4)c4ccccc4n3)CC2)c1
InChIInChI=1S/C30H33N5O/c31-28(36)21-22-8-6-11-25(20-22)23-14-18-35(19-15-23)17-7-16-32-30-33-27-13-5-4-12-26(27)29(34-30)24-9-2-1-3-10-24/h1-6,8-13,20,23H,7,14-19,21H2,(H2,31,36)(H,32,33,34)
InChIKeyQMBDXUMIJJSPND-UHFFFAOYSA-N
MW479.63 g/mol
LogP5.01
Rot. Bonds9

About 2-[3-[1-[3-[(4-phenylquinazolin-2-yl)amino]propyl]piperidin-4-yl]phenyl]acetamide

2-[3-[1-[3-[(4-phenylquinazolin-2-yl)amino]propyl]piperidin-4-yl]phenyl]acetamide (PubChem CID 90928861) has the molecular formula C30H33N5O and a molecular weight of 479.63 g/mol. Its IUPAC name is 2-[3-[1-[3-[(4-phenylquinazolin-2-yl)amino]propyl]piperidin-4-yl]phenyl]acetamide.

Molecular Properties

Compound Name2-[3-[1-[3-[(4-phenylquinazolin-2-yl)amino]propyl]piperidin-4-yl]phenyl]acetamide
PubChem CID90928861
Molecular FormulaC30H33N5O
Molecular Weight479.63 g/mol
Exact Mass479.27
IUPAC Name2-[3-[1-[3-[(4-phenylquinazolin-2-yl)amino]propyl]piperidin-4-yl]phenyl]acetamide
SMILESNC(=O)Cc1cccc(C2CCN(CCCNc3nc(-c4ccccc4)c4ccccc4n3)CC2)c1
InChIInChI=1S/C30H33N5O/c31-28(36)21-22-8-6-11-25(20-22)23-14-18-35(19-15-23)17-7-16-32-30-33-27-13-5-4-12-26(27)29(34-30)24-9-2-1-3-10-24/h1-6,8-13,20,23H,7,14-19,21H2,(H2,31,36)(H,32,33,34)
InChIKeyQMBDXUMIJJSPND-UHFFFAOYSA-N
XLogP5.01
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.63
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-[3-[(4-phenylquinazolin-2-yl)amino]propyl]piperidin-4-yl]phenyl]acetamide?
The IUPAC name of 2-[3-[1-[3-[(4-phenylquinazolin-2-yl)amino]propyl]piperidin-4-yl]phenyl]acetamide (CID 90928861) is 2-[3-[1-[3-[(4-phenylquinazolin-2-yl)amino]propyl]piperidin-4-yl]phenyl]acetamide.
What is the SMILES notation for 2-[3-[1-[3-[(4-phenylquinazolin-2-yl)amino]propyl]piperidin-4-yl]phenyl]acetamide?
The canonical SMILES for 2-[3-[1-[3-[(4-phenylquinazolin-2-yl)amino]propyl]piperidin-4-yl]phenyl]acetamide is NC(=O)Cc1cccc(C2CCN(CCCNc3nc(-c4ccccc4)c4ccccc4n3)CC2)c1.
What is the InChIKey of 2-[3-[1-[3-[(4-phenylquinazolin-2-yl)amino]propyl]piperidin-4-yl]phenyl]acetamide?
The InChIKey is QMBDXUMIJJSPND-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O/c31-28(36)21-22-8-6-11-25(20-22)23-14-18-35(19-15-23)17-7-16-32-30-33-27-13-5-4-12-26(27)29(34-30)24-9-2-1-3-10-24/h1-6,8-13,20,23H,7,14-19,21H2,(H2,31,36)(H,32,33,34).
What are the key properties of 2-[3-[1-[3-[(4-phenylquinazolin-2-yl)amino]propyl]piperidin-4-yl]phenyl]acetamide?
2-[3-[1-[3-[(4-phenylquinazolin-2-yl)amino]propyl]piperidin-4-yl]phenyl]acetamide has a molecular weight of 479.63 g/mol, XLogP of 5.01, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-[3-[(4-phenylquinazolin-2-yl)amino]propyl]piperidin-4-yl]phenyl]acetamide is sourced from PubChem (CID 90928861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).