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

C21H30N2O3 — CID 157471261

IUPAC2-(3-methylbutanoyl)benzoate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium
SMILESC1CCC2=[N+](CC1)CCCN2.CC(C)CC(=O)c1ccccc1C(=O)[O-]
InChIInChI=1S/C12H14O3.C9H16N2/c1-8(2)7-11(13)9-5-3-4-6-10(9)12(14)15;1-2-5-9-10-6-4-8-11(9)7-3-1/h3-6,8H,7H2,1-2H3,(H,14,15);1-8H2
InChIKeyBVBJBJNDEJHLSG-UHFFFAOYSA-N
MW358.48 g/mol
LogP2.24
Rot. Bonds4

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

2-(3-methylbutanoyl)benzoate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium (PubChem CID 157471261) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is 2-(3-methylbutanoyl)benzoate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium.

Molecular Properties

Compound Name2-(3-methylbutanoyl)benzoate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium
PubChem CID157471261
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC Name2-(3-methylbutanoyl)benzoate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium
SMILESC1CCC2=[N+](CC1)CCCN2.CC(C)CC(=O)c1ccccc1C(=O)[O-]
InChIInChI=1S/C12H14O3.C9H16N2/c1-8(2)7-11(13)9-5-3-4-6-10(9)12(14)15;1-2-5-9-10-6-4-8-11(9)7-3-1/h3-6,8H,7H2,1-2H3,(H,14,15);1-8H2
InChIKeyBVBJBJNDEJHLSG-UHFFFAOYSA-N
XLogP2.24
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

DBU orthophthalic acid
CID 131739175
DBU Phthalimide Salt
CID 16218558
methyl 2-[2-(7-amino-3,4,5,6-tetrahydro-2H-azepin-6-yl)ethyl]benzoate
CID 18800801
Bis(2-heptan-3-yl-1,3-dimethyl-4,5-dihydroimidazol-1-ium);phthalate
CID 21185425
3-(1,4,5,6-Tetrahydropyrimidin-2-ylmethyl)benzoic acid
CID 58230508
Phthalate;bis(2,3,4,4-tetramethyl-1,5-dihydroimidazol-3-ium)
CID 68669102
phthalate;bis(1,2,3-trimethyl-5,6-dihydro-4H-pyrimidin-1-ium)
CID 69534006
Phthalate;bis(2,3,4,4-tetraethyl-1,5-dihydroimidazol-3-ium)
CID 69648039
2-(3-benzoylphenyl)propanoate;3,4,5,6,7,8,9,10-octahydro-2H-pyrimido[1,2-a]azepin-5-ium
CID 121434585
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
methyl 2-[2-(7-amino-3,4,5,6-tetrahydro-2H-azepin-3-yl)ethyl]benzoate
CID 142629571
4-[6-[(C,N-dimethylcarbonimidoyl)amino]hexyl]phthalic acid
CID 144899108

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutanoyl)benzoate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium?
The IUPAC name of 2-(3-methylbutanoyl)benzoate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium (CID 157471261) is 2-(3-methylbutanoyl)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-(3-methylbutanoyl)benzoate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium?
The canonical SMILES for 2-(3-methylbutanoyl)benzoate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium is C1CCC2=[N+](CC1)CCCN2.CC(C)CC(=O)c1ccccc1C(=O)[O-].
What is the InChIKey of 2-(3-methylbutanoyl)benzoate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium?
The InChIKey is BVBJBJNDEJHLSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3.C9H16N2/c1-8(2)7-11(13)9-5-3-4-6-10(9)12(14)15;1-2-5-9-10-6-4-8-11(9)7-3-1/h3-6,8H,7H2,1-2H3,(H,14,15);1-8H2.
What are the key properties of 2-(3-methylbutanoyl)benzoate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium?
2-(3-methylbutanoyl)benzoate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium has a molecular weight of 358.48 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutanoyl)benzoate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium is sourced from PubChem (CID 157471261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).