4-amino-N-[2-[4-(5-methyl-1-benzofuran-3-yl)piperidin-1-yl]ethyl]-N-(5,6,7,8-tetrahydroquinazolin-4-yl)benzamide

C31H35N5O2 — CID 139801630

IUPAC4-amino-N-[2-[4-(5-methyl-1-benzofuran-3-yl)piperidin-1-yl]ethyl]-N-(5,6,7,8-tetrahydroquinazolin-4-yl)benzamide
SMILESCc1ccc2occ(C3CCN(CCN(C(=O)c4ccc(N)cc4)c4ncnc5c4CCCC5)CC3)c2c1
InChIInChI=1S/C31H35N5O2/c1-21-6-11-29-26(18-21)27(19-38-29)22-12-14-35(15-13-22)16-17-36(31(37)23-7-9-24(32)10-8-23)30-25-4-2-3-5-28(25)33-20-34-30/h6-11,18-20,22H,2-5,12-17,32H2,1H3
InChIKeyFKTLTQKDKZKZMF-UHFFFAOYSA-N
MW509.65 g/mol
LogP5.52
Rot. Bonds6

About 4-amino-N-[2-[4-(5-methyl-1-benzofuran-3-yl)piperidin-1-yl]ethyl]-N-(5,6,7,8-tetrahydroquinazolin-4-yl)benzamide

4-amino-N-[2-[4-(5-methyl-1-benzofuran-3-yl)piperidin-1-yl]ethyl]-N-(5,6,7,8-tetrahydroquinazolin-4-yl)benzamide (PubChem CID 139801630) has the molecular formula C31H35N5O2 and a molecular weight of 509.65 g/mol. Its IUPAC name is 4-amino-N-[2-[4-(5-methyl-1-benzofuran-3-yl)piperidin-1-yl]ethyl]-N-(5,6,7,8-tetrahydroquinazolin-4-yl)benzamide.

Molecular Properties

Compound Name4-amino-N-[2-[4-(5-methyl-1-benzofuran-3-yl)piperidin-1-yl]ethyl]-N-(5,6,7,8-tetrahydroquinazolin-4-yl)benzamide
PubChem CID139801630
Molecular FormulaC31H35N5O2
Molecular Weight509.65 g/mol
Exact Mass509.28
IUPAC Name4-amino-N-[2-[4-(5-methyl-1-benzofuran-3-yl)piperidin-1-yl]ethyl]-N-(5,6,7,8-tetrahydroquinazolin-4-yl)benzamide
SMILESCc1ccc2occ(C3CCN(CCN(C(=O)c4ccc(N)cc4)c4ncnc5c4CCCC5)CC3)c2c1
InChIInChI=1S/C31H35N5O2/c1-21-6-11-29-26(18-21)27(19-38-29)22-12-14-35(15-13-22)16-17-36(31(37)23-7-9-24(32)10-8-23)30-25-4-2-3-5-28(25)33-20-34-30/h6-11,18-20,22H,2-5,12-17,32H2,1H3
InChIKeyFKTLTQKDKZKZMF-UHFFFAOYSA-N
XLogP5.52
TPSA88.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.65
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-amino-N-[2-[4-(5-methyl-1-benzofuran-3-yl)piperidin-1-yl]ethyl]-N-(5,6,7,8-tetrahydroquinazolin-4-yl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[2-[4-(5-methyl-1-benzofuran-3-yl)piperidin-1-yl]ethyl]-N-(5,6,7,8-tetrahydroquinazolin-4-yl)benzamide?
The IUPAC name of 4-amino-N-[2-[4-(5-methyl-1-benzofuran-3-yl)piperidin-1-yl]ethyl]-N-(5,6,7,8-tetrahydroquinazolin-4-yl)benzamide (CID 139801630) is 4-amino-N-[2-[4-(5-methyl-1-benzofuran-3-yl)piperidin-1-yl]ethyl]-N-(5,6,7,8-tetrahydroquinazolin-4-yl)benzamide.
What is the SMILES notation for 4-amino-N-[2-[4-(5-methyl-1-benzofuran-3-yl)piperidin-1-yl]ethyl]-N-(5,6,7,8-tetrahydroquinazolin-4-yl)benzamide?
The canonical SMILES for 4-amino-N-[2-[4-(5-methyl-1-benzofuran-3-yl)piperidin-1-yl]ethyl]-N-(5,6,7,8-tetrahydroquinazolin-4-yl)benzamide is Cc1ccc2occ(C3CCN(CCN(C(=O)c4ccc(N)cc4)c4ncnc5c4CCCC5)CC3)c2c1.
What is the InChIKey of 4-amino-N-[2-[4-(5-methyl-1-benzofuran-3-yl)piperidin-1-yl]ethyl]-N-(5,6,7,8-tetrahydroquinazolin-4-yl)benzamide?
The InChIKey is FKTLTQKDKZKZMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O2/c1-21-6-11-29-26(18-21)27(19-38-29)22-12-14-35(15-13-22)16-17-36(31(37)23-7-9-24(32)10-8-23)30-25-4-2-3-5-28(25)33-20-34-30/h6-11,18-20,22H,2-5,12-17,32H2,1H3.
What are the key properties of 4-amino-N-[2-[4-(5-methyl-1-benzofuran-3-yl)piperidin-1-yl]ethyl]-N-(5,6,7,8-tetrahydroquinazolin-4-yl)benzamide?
4-amino-N-[2-[4-(5-methyl-1-benzofuran-3-yl)piperidin-1-yl]ethyl]-N-(5,6,7,8-tetrahydroquinazolin-4-yl)benzamide has a molecular weight of 509.65 g/mol, XLogP of 5.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[2-[4-(5-methyl-1-benzofuran-3-yl)piperidin-1-yl]ethyl]-N-(5,6,7,8-tetrahydroquinazolin-4-yl)benzamide is sourced from PubChem (CID 139801630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).