6-[(2-phenylquinazolin-4-yl)amino]hexanoic acid;hydrochloride

C20H22ClN3O2 — CID 2789491

IUPAC6-[(2-phenylquinazolin-4-yl)amino]hexanoic acid;hydrochloride
SMILESCl.O=C(O)CCCCCNc1nc(-c2ccccc2)nc2ccccc12
InChIInChI=1S/C20H21N3O2.ClH/c24-18(25)13-5-2-8-14-21-20-16-11-6-7-12-17(16)22-19(23-20)15-9-3-1-4-10-15;/h1,3-4,6-7,9-12H,2,5,8,13-14H2,(H,24,25)(H,21,22,23);1H
InChIKeyVWWOXYAKSNINTB-UHFFFAOYSA-N
MW371.87 g/mol
LogP4.78
Rot. Bonds8

About 6-[(2-phenylquinazolin-4-yl)amino]hexanoic acid;hydrochloride

6-[(2-phenylquinazolin-4-yl)amino]hexanoic acid;hydrochloride (PubChem CID 2789491) has the molecular formula C20H22ClN3O2 and a molecular weight of 371.87 g/mol. Its IUPAC name is 6-[(2-phenylquinazolin-4-yl)amino]hexanoic acid;hydrochloride.

Molecular Properties

Compound Name6-[(2-phenylquinazolin-4-yl)amino]hexanoic acid;hydrochloride
PubChem CID2789491
Molecular FormulaC20H22ClN3O2
Molecular Weight371.87 g/mol
Exact Mass371.14
IUPAC Name6-[(2-phenylquinazolin-4-yl)amino]hexanoic acid;hydrochloride
SMILESCl.O=C(O)CCCCCNc1nc(-c2ccccc2)nc2ccccc12
InChIInChI=1S/C20H21N3O2.ClH/c24-18(25)13-5-2-8-14-21-20-16-11-6-7-12-17(16)22-19(23-20)15-9-3-1-4-10-15;/h1,3-4,6-7,9-12H,2,5,8,13-14H2,(H,24,25)(H,21,22,23);1H
InChIKeyVWWOXYAKSNINTB-UHFFFAOYSA-N
XLogP4.78
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.87
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 6-[(2-phenylquinazolin-4-yl)amino]hexanoic acid;hydrochloride?
The IUPAC name of 6-[(2-phenylquinazolin-4-yl)amino]hexanoic acid;hydrochloride (CID 2789491) is 6-[(2-phenylquinazolin-4-yl)amino]hexanoic acid;hydrochloride.
What is the SMILES notation for 6-[(2-phenylquinazolin-4-yl)amino]hexanoic acid;hydrochloride?
The canonical SMILES for 6-[(2-phenylquinazolin-4-yl)amino]hexanoic acid;hydrochloride is Cl.O=C(O)CCCCCNc1nc(-c2ccccc2)nc2ccccc12.
What is the InChIKey of 6-[(2-phenylquinazolin-4-yl)amino]hexanoic acid;hydrochloride?
The InChIKey is VWWOXYAKSNINTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2.ClH/c24-18(25)13-5-2-8-14-21-20-16-11-6-7-12-17(16)22-19(23-20)15-9-3-1-4-10-15;/h1,3-4,6-7,9-12H,2,5,8,13-14H2,(H,24,25)(H,21,22,23);1H.
What are the key properties of 6-[(2-phenylquinazolin-4-yl)amino]hexanoic acid;hydrochloride?
6-[(2-phenylquinazolin-4-yl)amino]hexanoic acid;hydrochloride has a molecular weight of 371.87 g/mol, XLogP of 4.78, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-phenylquinazolin-4-yl)amino]hexanoic acid;hydrochloride is sourced from PubChem (CID 2789491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).