7-[(cyclopropylamino)methyl]-4-(3-methoxypropyl)-2,2-dimethyl-1,4-benzoxazin-3-one;hydrochloride

C18H27ClN2O3 — CID 67543161

IUPAC7-[(cyclopropylamino)methyl]-4-(3-methoxypropyl)-2,2-dimethyl-1,4-benzoxazin-3-one;hydrochloride
SMILESCOCCCN1C(=O)C(C)(C)Oc2cc(CNC3CC3)ccc21.Cl
InChIInChI=1S/C18H26N2O3.ClH/c1-18(2)17(21)20(9-4-10-22-3)15-8-5-13(11-16(15)23-18)12-19-14-6-7-14;/h5,8,11,14,19H,4,6-7,9-10,12H2,1-3H3;1H
InChIKeyYZKIDEYMDGFZSF-UHFFFAOYSA-N
MW354.88 g/mol
LogP2.90
Rot. Bonds7

About 7-[(cyclopropylamino)methyl]-4-(3-methoxypropyl)-2,2-dimethyl-1,4-benzoxazin-3-one;hydrochloride

7-[(cyclopropylamino)methyl]-4-(3-methoxypropyl)-2,2-dimethyl-1,4-benzoxazin-3-one;hydrochloride (PubChem CID 67543161) has the molecular formula C18H27ClN2O3 and a molecular weight of 354.88 g/mol. Its IUPAC name is 7-[(cyclopropylamino)methyl]-4-(3-methoxypropyl)-2,2-dimethyl-1,4-benzoxazin-3-one;hydrochloride.

Molecular Properties

Compound Name7-[(cyclopropylamino)methyl]-4-(3-methoxypropyl)-2,2-dimethyl-1,4-benzoxazin-3-one;hydrochloride
PubChem CID67543161
Molecular FormulaC18H27ClN2O3
Molecular Weight354.88 g/mol
Exact Mass354.17
IUPAC Name7-[(cyclopropylamino)methyl]-4-(3-methoxypropyl)-2,2-dimethyl-1,4-benzoxazin-3-one;hydrochloride
SMILESCOCCCN1C(=O)C(C)(C)Oc2cc(CNC3CC3)ccc21.Cl
InChIInChI=1S/C18H26N2O3.ClH/c1-18(2)17(21)20(9-4-10-22-3)15-8-5-13(11-16(15)23-18)12-19-14-6-7-14;/h5,8,11,14,19H,4,6-7,9-10,12H2,1-3H3;1H
InChIKeyYZKIDEYMDGFZSF-UHFFFAOYSA-N
XLogP2.90
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.88
LogP ≤ 52.90
H-Bond Donors ≤ 51
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 7-[(cyclopropylamino)methyl]-4-(3-methoxypropyl)-2,2-dimethyl-1,4-benzoxazin-3-one;hydrochloride?
The IUPAC name of 7-[(cyclopropylamino)methyl]-4-(3-methoxypropyl)-2,2-dimethyl-1,4-benzoxazin-3-one;hydrochloride (CID 67543161) is 7-[(cyclopropylamino)methyl]-4-(3-methoxypropyl)-2,2-dimethyl-1,4-benzoxazin-3-one;hydrochloride.
What is the SMILES notation for 7-[(cyclopropylamino)methyl]-4-(3-methoxypropyl)-2,2-dimethyl-1,4-benzoxazin-3-one;hydrochloride?
The canonical SMILES for 7-[(cyclopropylamino)methyl]-4-(3-methoxypropyl)-2,2-dimethyl-1,4-benzoxazin-3-one;hydrochloride is COCCCN1C(=O)C(C)(C)Oc2cc(CNC3CC3)ccc21.Cl.
What is the InChIKey of 7-[(cyclopropylamino)methyl]-4-(3-methoxypropyl)-2,2-dimethyl-1,4-benzoxazin-3-one;hydrochloride?
The InChIKey is YZKIDEYMDGFZSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3.ClH/c1-18(2)17(21)20(9-4-10-22-3)15-8-5-13(11-16(15)23-18)12-19-14-6-7-14;/h5,8,11,14,19H,4,6-7,9-10,12H2,1-3H3;1H.
What are the key properties of 7-[(cyclopropylamino)methyl]-4-(3-methoxypropyl)-2,2-dimethyl-1,4-benzoxazin-3-one;hydrochloride?
7-[(cyclopropylamino)methyl]-4-(3-methoxypropyl)-2,2-dimethyl-1,4-benzoxazin-3-one;hydrochloride has a molecular weight of 354.88 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(cyclopropylamino)methyl]-4-(3-methoxypropyl)-2,2-dimethyl-1,4-benzoxazin-3-one;hydrochloride is sourced from PubChem (CID 67543161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).