2-(4-hydroxybutanoyl)benzoate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium

C20H28N2O4 — CID 159747442

IUPAC2-(4-hydroxybutanoyl)benzoate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium
SMILESC1CCC2=[N+](CC1)CCCN2.O=C([O-])c1ccccc1C(=O)CCCO
InChIInChI=1S/C11H12O4.C9H16N2/c12-7-3-6-10(13)8-4-1-2-5-9(8)11(14)15;1-2-5-9-10-6-4-8-11(9)7-3-1/h1-2,4-5,12H,3,6-7H2,(H,14,15);1-8H2
InChIKeyNDFHSLVUOSUKFF-UHFFFAOYSA-N
MW360.45 g/mol
LogP0.97
Rot. Bonds5

About 2-(4-hydroxybutanoyl)benzoate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium

2-(4-hydroxybutanoyl)benzoate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium (PubChem CID 159747442) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is 2-(4-hydroxybutanoyl)benzoate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium.

Molecular Properties

Compound Name2-(4-hydroxybutanoyl)benzoate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium
PubChem CID159747442
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Name2-(4-hydroxybutanoyl)benzoate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium
SMILESC1CCC2=[N+](CC1)CCCN2.O=C([O-])c1ccccc1C(=O)CCCO
InChIInChI=1S/C11H12O4.C9H16N2/c12-7-3-6-10(13)8-4-1-2-5-9(8)11(14)15;1-2-5-9-10-6-4-8-11(9)7-3-1/h1-2,4-5,12H,3,6-7H2,(H,14,15);1-8H2
InChIKeyNDFHSLVUOSUKFF-UHFFFAOYSA-N
XLogP0.97
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

DBU orthophthalic acid
CID 131739175
3-(1,4,5,6-Tetrahydropyrimidin-2-ylmethyl)benzoic acid
CID 58230508
3-[(5-Hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)methyl]benzoic acid
CID 58230522
2-(2-amino-2-methylpropoxy)carbonylbenzoate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium
CID 135332355
4-[6-[(C,N-dimethylcarbonimidoyl)amino]hexyl]phthalic acid
CID 144899108
bis(3,4,5,6,7,8,9,10-octahydro-2H-pyrimido[1,2-a]azepin-5-ium);phthalate
CID 153324496
2-(3,3-dimethylbutanoyl)benzoate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium
CID 157308716
2-(3-methylbutanoyl)benzoate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium
CID 157471261
2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium;2-pentanoylbenzoate
CID 160822642
2-(hydroxymethyl)benzoate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium
CID 161258734
2-(2-hydroxyacetyl)benzoate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium
CID 161349877
2-(4-Hydroxybutanoyl)benzoate;1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium
CID 161890617

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxybutanoyl)benzoate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium?
The IUPAC name of 2-(4-hydroxybutanoyl)benzoate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium (CID 159747442) is 2-(4-hydroxybutanoyl)benzoate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium.
What is the SMILES notation for 2-(4-hydroxybutanoyl)benzoate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium?
The canonical SMILES for 2-(4-hydroxybutanoyl)benzoate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium is C1CCC2=[N+](CC1)CCCN2.O=C([O-])c1ccccc1C(=O)CCCO.
What is the InChIKey of 2-(4-hydroxybutanoyl)benzoate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium?
The InChIKey is NDFHSLVUOSUKFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4.C9H16N2/c12-7-3-6-10(13)8-4-1-2-5-9(8)11(14)15;1-2-5-9-10-6-4-8-11(9)7-3-1/h1-2,4-5,12H,3,6-7H2,(H,14,15);1-8H2.
What are the key properties of 2-(4-hydroxybutanoyl)benzoate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium?
2-(4-hydroxybutanoyl)benzoate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium has a molecular weight of 360.45 g/mol, XLogP of 0.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxybutanoyl)benzoate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium is sourced from PubChem (CID 159747442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).