1-[4-[(3,5-dimethyl-2-pyridinyl)-(5,6,7,8-tetrahydroquinolin-8-yl)amino]butyl]-3-hydroxyurea

C21H29N5O2 — CID 87857763

About 1-[4-[(3,5-dimethyl-2-pyridinyl)-(5,6,7,8-tetrahydroquinolin-8-yl)amino]butyl]-3-hydroxyurea

1-[4-[(3,5-dimethyl-2-pyridinyl)-(5,6,7,8-tetrahydroquinolin-8-yl)amino]butyl]-3-hydroxyurea (PubChem CID 87857763) has the molecular formula C21H29N5O2 and a molecular weight of 383.50 g/mol. Its IUPAC name is 1-[4-[(3,5-dimethyl-2-pyridinyl)-(5,6,7,8-tetrahydroquinolin-8-yl)amino]butyl]-3-hydroxyurea.

Molecular Properties

• Compound Name: 1-[4-[(3,5-dimethyl-2-pyridinyl)-(5,6,7,8-tetrahydroquinolin-8-yl)amino]butyl]-3-hydroxyurea
• PubChem CID: 87857763
• Molecular Formula: C21H29N5O2
• Molecular Weight: 383.50 g/mol
• Exact Mass: 383.23
• IUPAC Name: 1-[4-[(3,5-dimethyl-2-pyridinyl)-(5,6,7,8-tetrahydroquinolin-8-yl)amino]butyl]-3-hydroxyurea
• SMILES: Cc1cnc(N(CCCCNC(=O)NO)C2CCCc3cccnc32)c(C)c1
• InChI: InChI=1S/C21H29N5O2/c1-15-13-16(2)20(24-14-15)26(12-4-3-10-23-21(27)25-28)18-9-5-7-17-8-6-11-22-19(17)18/h6,8,11,13-14,18,28H,3-5,7,9-10,12H2,1-2H3,(H2,23,25,27)
• InChIKey: MBTDGWDPRDAEJU-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 90.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.50
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3,5-dimethyl-2-pyridinyl)-(5,6,7,8-tetrahydroquinolin-8-yl)amino]butyl]-3-hydroxyurea?

The IUPAC name of 1-[4-[(3,5-dimethyl-2-pyridinyl)-(5,6,7,8-tetrahydroquinolin-8-yl)amino]butyl]-3-hydroxyurea (CID 87857763) is 1-[4-[(3,5-dimethyl-2-pyridinyl)-(5,6,7,8-tetrahydroquinolin-8-yl)amino]butyl]-3-hydroxyurea.

What is the SMILES notation for 1-[4-[(3,5-dimethyl-2-pyridinyl)-(5,6,7,8-tetrahydroquinolin-8-yl)amino]butyl]-3-hydroxyurea?

The canonical SMILES for 1-[4-[(3,5-dimethyl-2-pyridinyl)-(5,6,7,8-tetrahydroquinolin-8-yl)amino]butyl]-3-hydroxyurea is Cc1cnc(N(CCCCNC(=O)NO)C2CCCc3cccnc32)c(C)c1.

What is the InChIKey of 1-[4-[(3,5-dimethyl-2-pyridinyl)-(5,6,7,8-tetrahydroquinolin-8-yl)amino]butyl]-3-hydroxyurea?

The InChIKey is MBTDGWDPRDAEJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2/c1-15-13-16(2)20(24-14-15)26(12-4-3-10-23-21(27)25-28)18-9-5-7-17-8-6-11-22-19(17)18/h6,8,11,13-14,18,28H,3-5,7,9-10,12H2,1-2H3,(H2,23,25,27).

What are the key properties of 1-[4-[(3,5-dimethyl-2-pyridinyl)-(5,6,7,8-tetrahydroquinolin-8-yl)amino]butyl]-3-hydroxyurea?

1-[4-[(3,5-dimethyl-2-pyridinyl)-(5,6,7,8-tetrahydroquinolin-8-yl)amino]butyl]-3-hydroxyurea has a molecular weight of 383.50 g/mol, XLogP of 3.45, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(3,5-dimethyl-2-pyridinyl)-(5,6,7,8-tetrahydroquinolin-8-yl)amino]butyl]-3-hydroxyurea is sourced from PubChem (CID 87857763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).