4-(butylamino)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]benzamide

C28H36N4O3 — CID 44535560

IUPAC4-(butylamino)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]benzamide
SMILESCCCCNc1ccc(C(=O)NC2CCN(C[C@H](O)c3ccnc4ccc(OC)cc34)CC2)cc1
InChIInChI=1S/C28H36N4O3/c1-3-4-14-29-21-7-5-20(6-8-21)28(34)31-22-12-16-32(17-13-22)19-27(33)24-11-15-30-26-10-9-23(35-2)18-25(24)26/h5-11,15,18,22,27,29,33H,3-4,12-14,16-17,19H2,1-2H3,(H,31,34)/t27-/m0/s1
InChIKeyVLCQZYNBLKDZKA-MHZLTWQESA-N
MW476.62 g/mol
LogP4.38
Rot. Bonds10

About 4-(butylamino)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]benzamide

4-(butylamino)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]benzamide (PubChem CID 44535560) has the molecular formula C28H36N4O3 and a molecular weight of 476.62 g/mol. Its IUPAC name is 4-(butylamino)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]benzamide.

Molecular Properties

Compound Name4-(butylamino)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]benzamide
PubChem CID44535560
Molecular FormulaC28H36N4O3
Molecular Weight476.62 g/mol
Exact Mass476.28
IUPAC Name4-(butylamino)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]benzamide
SMILESCCCCNc1ccc(C(=O)NC2CCN(C[C@H](O)c3ccnc4ccc(OC)cc34)CC2)cc1
InChIInChI=1S/C28H36N4O3/c1-3-4-14-29-21-7-5-20(6-8-21)28(34)31-22-12-16-32(17-13-22)19-27(33)24-11-15-30-26-10-9-23(35-2)18-25(24)26/h5-11,15,18,22,27,29,33H,3-4,12-14,16-17,19H2,1-2H3,(H,31,34)/t27-/m0/s1
InChIKeyVLCQZYNBLKDZKA-MHZLTWQESA-N
XLogP4.38
TPSA86.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.62
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-(butylamino)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-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-(butylamino)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]benzamide?
The IUPAC name of 4-(butylamino)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]benzamide (CID 44535560) is 4-(butylamino)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]benzamide.
What is the SMILES notation for 4-(butylamino)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]benzamide?
The canonical SMILES for 4-(butylamino)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]benzamide is CCCCNc1ccc(C(=O)NC2CCN(C[C@H](O)c3ccnc4ccc(OC)cc34)CC2)cc1.
What is the InChIKey of 4-(butylamino)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]benzamide?
The InChIKey is VLCQZYNBLKDZKA-MHZLTWQESA-N. The full InChI is InChI=1S/C28H36N4O3/c1-3-4-14-29-21-7-5-20(6-8-21)28(34)31-22-12-16-32(17-13-22)19-27(33)24-11-15-30-26-10-9-23(35-2)18-25(24)26/h5-11,15,18,22,27,29,33H,3-4,12-14,16-17,19H2,1-2H3,(H,31,34)/t27-/m0/s1.
What are the key properties of 4-(butylamino)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]benzamide?
4-(butylamino)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]benzamide has a molecular weight of 476.62 g/mol, XLogP of 4.38, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(butylamino)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]benzamide is sourced from PubChem (CID 44535560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).