7-amino-2,2-dimethyl-4-(3-phenylpropyl)-1,4-benzoxazin-3-one

C19H22N2O2 — CID 28815908

IUPAC7-amino-2,2-dimethyl-4-(3-phenylpropyl)-1,4-benzoxazin-3-one
SMILESCC1(C)Oc2cc(N)ccc2N(CCCc2ccccc2)C1=O
InChIInChI=1S/C19H22N2O2/c1-19(2)18(22)21(12-6-9-14-7-4-3-5-8-14)16-11-10-15(20)13-17(16)23-19/h3-5,7-8,10-11,13H,6,9,12,20H2,1-2H3
InChIKeyJXZXQVZRXWKFGE-UHFFFAOYSA-N
MW310.40 g/mol
LogP3.41
Rot. Bonds4

About 7-amino-2,2-dimethyl-4-(3-phenylpropyl)-1,4-benzoxazin-3-one

7-amino-2,2-dimethyl-4-(3-phenylpropyl)-1,4-benzoxazin-3-one (PubChem CID 28815908) has the molecular formula C19H22N2O2 and a molecular weight of 310.40 g/mol. Its IUPAC name is 7-amino-2,2-dimethyl-4-(3-phenylpropyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-amino-2,2-dimethyl-4-(3-phenylpropyl)-1,4-benzoxazin-3-one
PubChem CID28815908
Molecular FormulaC19H22N2O2
Molecular Weight310.40 g/mol
Exact Mass310.17
IUPAC Name7-amino-2,2-dimethyl-4-(3-phenylpropyl)-1,4-benzoxazin-3-one
SMILESCC1(C)Oc2cc(N)ccc2N(CCCc2ccccc2)C1=O
InChIInChI=1S/C19H22N2O2/c1-19(2)18(22)21(12-6-9-14-7-4-3-5-8-14)16-11-10-15(20)13-17(16)23-19/h3-5,7-8,10-11,13H,6,9,12,20H2,1-2H3
InChIKeyJXZXQVZRXWKFGE-UHFFFAOYSA-N
XLogP3.41
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-amino-2,2-dimethyl-4-(3-phenylpropyl)-1,4-benzoxazin-3-one?
The IUPAC name of 7-amino-2,2-dimethyl-4-(3-phenylpropyl)-1,4-benzoxazin-3-one (CID 28815908) is 7-amino-2,2-dimethyl-4-(3-phenylpropyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-amino-2,2-dimethyl-4-(3-phenylpropyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 7-amino-2,2-dimethyl-4-(3-phenylpropyl)-1,4-benzoxazin-3-one is CC1(C)Oc2cc(N)ccc2N(CCCc2ccccc2)C1=O.
What is the InChIKey of 7-amino-2,2-dimethyl-4-(3-phenylpropyl)-1,4-benzoxazin-3-one?
The InChIKey is JXZXQVZRXWKFGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2/c1-19(2)18(22)21(12-6-9-14-7-4-3-5-8-14)16-11-10-15(20)13-17(16)23-19/h3-5,7-8,10-11,13H,6,9,12,20H2,1-2H3.
What are the key properties of 7-amino-2,2-dimethyl-4-(3-phenylpropyl)-1,4-benzoxazin-3-one?
7-amino-2,2-dimethyl-4-(3-phenylpropyl)-1,4-benzoxazin-3-one has a molecular weight of 310.40 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-2,2-dimethyl-4-(3-phenylpropyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 28815908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).