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

C18H18ClN3O2 — CID 2789489

IUPAC2-[(2-phenylquinazolin-4-yl)amino]butanoic acid;hydrochloride
SMILESCCC(Nc1nc(-c2ccccc2)nc2ccccc12)C(=O)O.Cl
InChIInChI=1S/C18H17N3O2.ClH/c1-2-14(18(22)23)19-17-13-10-6-7-11-15(13)20-16(21-17)12-8-4-3-5-9-12;/h3-11,14H,2H2,1H3,(H,22,23)(H,19,20,21);1H
InChIKeyHWAAHKCQPUTRBA-UHFFFAOYSA-N
MW343.81 g/mol
LogP3.99
Rot. Bonds5

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

2-[(2-phenylquinazolin-4-yl)amino]butanoic acid;hydrochloride (PubChem CID 2789489) has the molecular formula C18H18ClN3O2 and a molecular weight of 343.81 g/mol. Its IUPAC name is 2-[(2-phenylquinazolin-4-yl)amino]butanoic acid;hydrochloride.

Molecular Properties

Compound Name2-[(2-phenylquinazolin-4-yl)amino]butanoic acid;hydrochloride
PubChem CID2789489
Molecular FormulaC18H18ClN3O2
Molecular Weight343.81 g/mol
Exact Mass343.11
IUPAC Name2-[(2-phenylquinazolin-4-yl)amino]butanoic acid;hydrochloride
SMILESCCC(Nc1nc(-c2ccccc2)nc2ccccc12)C(=O)O.Cl
InChIInChI=1S/C18H17N3O2.ClH/c1-2-14(18(22)23)19-17-13-10-6-7-11-15(13)20-16(21-17)12-8-4-3-5-9-12;/h3-11,14H,2H2,1H3,(H,22,23)(H,19,20,21);1H
InChIKeyHWAAHKCQPUTRBA-UHFFFAOYSA-N
XLogP3.99
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.81
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-phenylquinazolin-4-yl)amino]butanoic acid;hydrochloride?
The IUPAC name of 2-[(2-phenylquinazolin-4-yl)amino]butanoic acid;hydrochloride (CID 2789489) is 2-[(2-phenylquinazolin-4-yl)amino]butanoic acid;hydrochloride.
What is the SMILES notation for 2-[(2-phenylquinazolin-4-yl)amino]butanoic acid;hydrochloride?
The canonical SMILES for 2-[(2-phenylquinazolin-4-yl)amino]butanoic acid;hydrochloride is CCC(Nc1nc(-c2ccccc2)nc2ccccc12)C(=O)O.Cl.
What is the InChIKey of 2-[(2-phenylquinazolin-4-yl)amino]butanoic acid;hydrochloride?
The InChIKey is HWAAHKCQPUTRBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2.ClH/c1-2-14(18(22)23)19-17-13-10-6-7-11-15(13)20-16(21-17)12-8-4-3-5-9-12;/h3-11,14H,2H2,1H3,(H,22,23)(H,19,20,21);1H.
What are the key properties of 2-[(2-phenylquinazolin-4-yl)amino]butanoic acid;hydrochloride?
2-[(2-phenylquinazolin-4-yl)amino]butanoic acid;hydrochloride has a molecular weight of 343.81 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-phenylquinazolin-4-yl)amino]butanoic acid;hydrochloride is sourced from PubChem (CID 2789489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).